2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid

C11H6BrN3O2 — CID 168541783

IUPAC2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=CNc1cccc(C(=O)O)c1Br
InChIInChI=1S/C11H6BrN3O2/c12-10-8(11(16)17)2-1-3-9(10)15-6-7(4-13)5-14/h1-3,6,15H,(H,16,17)
InChIKeyFJAANFYANWHELP-UHFFFAOYSA-N
MW292.09 g/mol
LogP2.49
Rot. Bonds3

About 2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid

2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid (PubChem CID 168541783) has the molecular formula C11H6BrN3O2 and a molecular weight of 292.09 g/mol. Its IUPAC name is 2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid
PubChem CID168541783
Molecular FormulaC11H6BrN3O2
Molecular Weight292.09 g/mol
Exact Mass290.96
IUPAC Name2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=CNc1cccc(C(=O)O)c1Br
InChIInChI=1S/C11H6BrN3O2/c12-10-8(11(16)17)2-1-3-9(10)15-6-7(4-13)5-14/h1-3,6,15H,(H,16,17)
InChIKeyFJAANFYANWHELP-UHFFFAOYSA-N
XLogP2.49
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[[2-(pyrrolidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 47121471
2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168544630
2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541614
5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid
CID 168545126
2-(2,2-dicyanoethenylamino)-N-(4-fluorophenyl)benzamide
CID 26485421
2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168542090
4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid
CID 168543006
5-(2,2-dicyanoethenylamino)-2-hydroxybenzoic acid
CID 168511873
2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile
CID 168544399
4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
CID 168545336
2-(2,2-dicyanoethenylamino)-N-(thiophen-2-ylmethyl)benzamide
CID 168542516

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid?
The IUPAC name of 2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid (CID 168541783) is 2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid is N#CC(C#N)=CNc1cccc(C(=O)O)c1Br.
What is the InChIKey of 2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid?
The InChIKey is FJAANFYANWHELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O2/c12-10-8(11(16)17)2-1-3-9(10)15-6-7(4-13)5-14/h1-3,6,15H,(H,16,17).
What are the key properties of 2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid?
2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid has a molecular weight of 292.09 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid is sourced from PubChem (CID 168541783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).