6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol

C162H133Br5Cl4F5N7O12 — CID 162085134

IUPAC6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol
SMILESCc1cc2cc(Br)ccc2cc1C(N)=O.Cc1cc2cc(Br)ccc2cc1O.Cc1cc2cc(Cl)ccc2cc1C(N)=O.Cc1cc2cc(Cl)ccc2cc1O.Cc1cc2cc(F)ccc2cc1C(N)=O.Cc1cc2cc(F)ccc2cc1O.Cc1cc2ccc(Br)cc2cc1C(N)=O.Cc1cc2ccc(Br)cc2cc1O.Cc1cc2ccc(Cl)cc2cc1C(N)=O.Cc1cc2ccc(Cl)cc2cc1O.Cc1cc2ccc(F)cc2cc1C.Cc1cc2ccc(F)cc2cc1C(N)=O.Cc1cc2ccc(F)cc2cc1O.[C-]#[N+]c1cc2ccc(Br)cc2cc1C
InChIInChI=1S/2C12H10BrNO.C12H8BrN.2C12H10ClNO.2C12H10FNO.C12H11F.2C11H9BrO.2C11H9ClO.2C11H9FO/c1-7-4-9-5-10(13)3-2-8(9)6-11(7)12(14)15;1-7-4-8-2-3-10(13)5-9(8)6-11(7)12(14)15;1-8-5-10-6-11(13)4-3-9(10)7-12(8)14-2;1-7-4-9-5-10(13)3-2-8(9)6-11(7)12(14)15;1-7-4-8-2-3-10(13)5-9(8)6-11(7)12(14)15;1-7-4-9-5-10(13)3-2-8(9)6-11(7)12(14)15;1-7-4-8-2-3-10(13)5-9(8)6-11(7)12(14)15;1-8-5-10-3-4-12(13)7-11(10)6-9(8)2;1-7-4-9-5-10(12)3-2-8(9)6-11(7)13;1-7-4-8-2-3-10(12)5-9(8)6-11(7)13;1-7-4-9-5-10(12)3-2-8(9)6-11(7)13;1-7-4-8-2-3-10(12)5-9(8)6-11(7)13;1-7-4-9-5-10(12)3-2-8(9)6-11(7)13;1-7-4-8-2-3-10(12)5-9(8)6-11(7)13/h2*2-6H,1H3,(H2,14,15);3-7H,1H3;4*2-6H,1H3,(H2,14,15);3-7H,1-2H3;6*2-6,13H,1H3
InChIKeyZCWADASIGBLLGI-UHFFFAOYSA-N
MW3006.20 g/mol
LogP44.88
Rot. Bonds6

About 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol

6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol (PubChem CID 162085134) has the molecular formula C162H133Br5Cl4F5N7O12 and a molecular weight of 3006.20 g/mol. Its IUPAC name is 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol.

Molecular Properties

Compound Name6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol
PubChem CID162085134
Molecular FormulaC162H133Br5Cl4F5N7O12
Molecular Weight3006.20 g/mol
Exact Mass2997.46
IUPAC Name6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol
SMILESCc1cc2cc(Br)ccc2cc1C(N)=O.Cc1cc2cc(Br)ccc2cc1O.Cc1cc2cc(Cl)ccc2cc1C(N)=O.Cc1cc2cc(Cl)ccc2cc1O.Cc1cc2cc(F)ccc2cc1C(N)=O.Cc1cc2cc(F)ccc2cc1O.Cc1cc2ccc(Br)cc2cc1C(N)=O.Cc1cc2ccc(Br)cc2cc1O.Cc1cc2ccc(Cl)cc2cc1C(N)=O.Cc1cc2ccc(Cl)cc2cc1O.Cc1cc2ccc(F)cc2cc1C.Cc1cc2ccc(F)cc2cc1C(N)=O.Cc1cc2ccc(F)cc2cc1O.[C-]#[N+]c1cc2ccc(Br)cc2cc1C
InChIInChI=1S/2C12H10BrNO.C12H8BrN.2C12H10ClNO.2C12H10FNO.C12H11F.2C11H9BrO.2C11H9ClO.2C11H9FO/c1-7-4-9-5-10(13)3-2-8(9)6-11(7)12(14)15;1-7-4-8-2-3-10(13)5-9(8)6-11(7)12(14)15;1-8-5-10-6-11(13)4-3-9(10)7-12(8)14-2;1-7-4-9-5-10(13)3-2-8(9)6-11(7)12(14)15;1-7-4-8-2-3-10(13)5-9(8)6-11(7)12(14)15;1-7-4-9-5-10(13)3-2-8(9)6-11(7)12(14)15;1-7-4-8-2-3-10(13)5-9(8)6-11(7)12(14)15;1-8-5-10-3-4-12(13)7-11(10)6-9(8)2;1-7-4-9-5-10(12)3-2-8(9)6-11(7)13;1-7-4-8-2-3-10(12)5-9(8)6-11(7)13;1-7-4-9-5-10(12)3-2-8(9)6-11(7)13;1-7-4-8-2-3-10(12)5-9(8)6-11(7)13;1-7-4-9-5-10(12)3-2-8(9)6-11(7)13;1-7-4-8-2-3-10(12)5-9(8)6-11(7)13/h2*2-6H,1H3,(H2,14,15);3-7H,1H3;4*2-6H,1H3,(H2,14,15);3-7H,1-2H3;6*2-6,13H,1H3
InChIKeyZCWADASIGBLLGI-UHFFFAOYSA-N
XLogP44.88
TPSA384.28 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003006.20
LogP ≤ 544.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol?
The IUPAC name of 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol (CID 162085134) is 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol.
What is the SMILES notation for 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol?
The canonical SMILES for 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol is Cc1cc2cc(Br)ccc2cc1C(N)=O.Cc1cc2cc(Br)ccc2cc1O.Cc1cc2cc(Cl)ccc2cc1C(N)=O.Cc1cc2cc(Cl)ccc2cc1O.Cc1cc2cc(F)ccc2cc1C(N)=O.Cc1cc2cc(F)ccc2cc1O.Cc1cc2ccc(Br)cc2cc1C(N)=O.Cc1cc2ccc(Br)cc2cc1O.Cc1cc2ccc(Cl)cc2cc1C(N)=O.Cc1cc2ccc(Cl)cc2cc1O.Cc1cc2ccc(F)cc2cc1C.Cc1cc2ccc(F)cc2cc1C(N)=O.Cc1cc2ccc(F)cc2cc1O.[C-]#[N+]c1cc2ccc(Br)cc2cc1C.
What is the InChIKey of 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol?
The InChIKey is ZCWADASIGBLLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10BrNO.C12H8BrN.2C12H10ClNO.2C12H10FNO.C12H11F.2C11H9BrO.2C11H9ClO.2C11H9FO/c1-7-4-9-5-10(13)3-2-8(9)6-11(7)12(14)15;1-7-4-8-2-3-10(13)5-9(8)6-11(7)12(14)15;1-8-5-10-6-11(13)4-3-9(10)7-12(8)14-2;1-7-4-9-5-10(13)3-2-8(9)6-11(7)12(14)15;1-7-4-8-2-3-10(13)5-9(8)6-11(7)12(14)15;1-7-4-9-5-10(13)3-2-8(9)6-11(7)12(14)15;1-7-4-8-2-3-10(13)5-9(8)6-11(7)12(14)15;1-8-5-10-3-4-12(13)7-11(10)6-9(8)2;1-7-4-9-5-10(12)3-2-8(9)6-11(7)13;1-7-4-8-2-3-10(12)5-9(8)6-11(7)13;1-7-4-9-5-10(12)3-2-8(9)6-11(7)13;1-7-4-8-2-3-10(12)5-9(8)6-11(7)13;1-7-4-9-5-10(12)3-2-8(9)6-11(7)13;1-7-4-8-2-3-10(12)5-9(8)6-11(7)13/h2*2-6H,1H3,(H2,14,15);3-7H,1H3;4*2-6H,1H3,(H2,14,15);3-7H,1-2H3;6*2-6,13H,1H3.
What are the key properties of 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol?
6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol has a molecular weight of 3006.20 g/mol, XLogP of 44.88, 6 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-isocyano-3-methylnaphthalene;6-bromo-3-methylnaphthalene-2-carboxamide;7-bromo-3-methylnaphthalene-2-carboxamide;6-bromo-3-methylnaphthalen-2-ol;7-bromo-3-methylnaphthalen-2-ol;6-chloro-3-methylnaphthalene-2-carboxamide;7-chloro-3-methylnaphthalene-2-carboxamide;6-chloro-3-methylnaphthalen-2-ol;7-chloro-3-methylnaphthalen-2-ol;6-fluoro-2,3-dimethylnaphthalene;6-fluoro-3-methylnaphthalene-2-carboxamide;7-fluoro-3-methylnaphthalene-2-carboxamide;6-fluoro-3-methylnaphthalen-2-ol;7-fluoro-3-methylnaphthalen-2-ol is sourced from PubChem (CID 162085134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).