4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate

C34H23Br3N2O3 — CID 160566971

IUPAC4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c2ccccc2c1.N#Cc1cc(Br)c2ccccc2c1.NC(=O)c1cc(Br)c2ccccc2c1
InChIInChI=1S/C12H9BrO2.C11H8BrNO.C11H6BrN/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9;12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10;12-11-6-8(7-13)5-9-3-1-2-4-10(9)11/h2-7H,1H3;1-6H,(H2,13,14);1-6H
InChIKeyRAAWDWLTWTZOBW-UHFFFAOYSA-N
MW747.28 g/mol
LogP9.56
Rot. Bonds2

About 4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate

4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate (PubChem CID 160566971) has the molecular formula C34H23Br3N2O3 and a molecular weight of 747.28 g/mol. Its IUPAC name is 4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate.

Molecular Properties

Compound Name4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate
PubChem CID160566971
Molecular FormulaC34H23Br3N2O3
Molecular Weight747.28 g/mol
Exact Mass743.93
IUPAC Name4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c2ccccc2c1.N#Cc1cc(Br)c2ccccc2c1.NC(=O)c1cc(Br)c2ccccc2c1
InChIInChI=1S/C12H9BrO2.C11H8BrNO.C11H6BrN/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9;12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10;12-11-6-8(7-13)5-9-3-1-2-4-10(9)11/h2-7H,1H3;1-6H,(H2,13,14);1-6H
InChIKeyRAAWDWLTWTZOBW-UHFFFAOYSA-N
XLogP9.56
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.28
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromonaphthalene-2-carbonitrile
CID 53485698
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CID 159868625
methyl 4-amino-6-cyanonaphthalene-2-carboxylate
CID 18680096
methyl 4-(hydroxymethyl)naphthalene-2-carboxylate
CID 12749200
methyl 3-bromo-4-cyano-5-methoxybenzoate
CID 131390376
methyl 3-cyano-2-methoxynaphthalene-1-carboxylate
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4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 159031512
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 6-carbamoylnaphthalene-1-carboxylate
CID 162353459
4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate
CID 159541416
4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate
CID 159501385
(2-bromo-4-carbamoyl-6-ethoxyphenyl) naphthalene-1-carboxylate
CID 91689864

Frequently Asked Questions

What is the IUPAC name of 4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate?
The IUPAC name of 4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate (CID 160566971) is 4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate.
What is the SMILES notation for 4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate?
The canonical SMILES for 4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate is COC(=O)c1cc(Br)c2ccccc2c1.N#Cc1cc(Br)c2ccccc2c1.NC(=O)c1cc(Br)c2ccccc2c1.
What is the InChIKey of 4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate?
The InChIKey is RAAWDWLTWTZOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2.C11H8BrNO.C11H6BrN/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9;12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10;12-11-6-8(7-13)5-9-3-1-2-4-10(9)11/h2-7H,1H3;1-6H,(H2,13,14);1-6H.
What are the key properties of 4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate?
4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate has a molecular weight of 747.28 g/mol, XLogP of 9.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromonaphthalene-2-carbonitrile;4-bromonaphthalene-2-carboxamide;methyl 4-bromonaphthalene-2-carboxylate is sourced from PubChem (CID 160566971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).