methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate

C14H9BrN4O3 — CID 168608780

IUPACmethyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(NC(C#N)=C(C#N)C#N)c1OC
InChIInChI=1S/C14H9BrN4O3/c1-21-13-10(14(20)22-2)3-9(15)4-11(13)19-12(7-18)8(5-16)6-17/h3-4,19H,1-2H3
InChIKeyRRJBPYBYRKIYOI-UHFFFAOYSA-N
MW361.16 g/mol
LogP2.48
Rot. Bonds4

About methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate

methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate (PubChem CID 168608780) has the molecular formula C14H9BrN4O3 and a molecular weight of 361.16 g/mol. Its IUPAC name is methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate
PubChem CID168608780
Molecular FormulaC14H9BrN4O3
Molecular Weight361.16 g/mol
Exact Mass359.99
IUPAC Namemethyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(NC(C#N)=C(C#N)C#N)c1OC
InChIInChI=1S/C14H9BrN4O3/c1-21-13-10(14(20)22-2)3-9(15)4-11(13)19-12(7-18)8(5-16)6-17/h3-4,19H,1-2H3
InChIKeyRRJBPYBYRKIYOI-UHFFFAOYSA-N
XLogP2.48
TPSA118.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-5-methoxy-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606891
methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168610244
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168609751
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511
2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210
ethane;methyl 6-bromo-2-methyl-1H-indole-4-carboxylate
CID 145305093
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate
CID 134473562
2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168609986
methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
CID 171010903
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate?
The IUPAC name of methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate (CID 168608780) is methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate.
What is the SMILES notation for methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate?
The canonical SMILES for methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate is COC(=O)c1cc(Br)cc(NC(C#N)=C(C#N)C#N)c1OC.
What is the InChIKey of methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate?
The InChIKey is RRJBPYBYRKIYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O3/c1-21-13-10(14(20)22-2)3-9(15)4-11(13)19-12(7-18)8(5-16)6-17/h3-4,19H,1-2H3.
What are the key properties of methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate?
methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate has a molecular weight of 361.16 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate is sourced from PubChem (CID 168608780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).