4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid

C11H7N3O3 — CID 168545336

IUPAC4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
SMILESN#CC(C#N)=CNc1ccc(C(=O)O)cc1O
InChIInChI=1S/C11H7N3O3/c12-4-7(5-13)6-14-9-2-1-8(11(16)17)3-10(9)15/h1-3,6,14-15H,(H,16,17)
InChIKeyZZPSWCNWBZZPEE-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.43
Rot. Bonds3

About 4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid

4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid (PubChem CID 168545336) has the molecular formula C11H7N3O3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
PubChem CID168545336
Molecular FormulaC11H7N3O3
Molecular Weight229.20 g/mol
Exact Mass229.05
IUPAC Name4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
SMILESN#CC(C#N)=CNc1ccc(C(=O)O)cc1O
InChIInChI=1S/C11H7N3O3/c12-4-7(5-13)6-14-9-2-1-8(11(16)17)3-10(9)15/h1-3,6,14-15H,(H,16,17)
InChIKeyZZPSWCNWBZZPEE-UHFFFAOYSA-N
XLogP1.43
TPSA117.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-formamido-3-hydroxybenzoic acid
CID 56997255
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
CID 168543002
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
2-[(4-acetyl-2-bromoanilino)methylidene]propanedinitrile
CID 168541634
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
5-(2,2-dicyanoethenylamino)-2-hydroxybenzoic acid
CID 168511873
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541614
5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid
CID 168545126
2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168544190

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid?
The IUPAC name of 4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid (CID 168545336) is 4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid is N#CC(C#N)=CNc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid?
The InChIKey is ZZPSWCNWBZZPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c12-4-7(5-13)6-14-9-2-1-8(11(16)17)3-10(9)15/h1-3,6,14-15H,(H,16,17).
What are the key properties of 4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid?
4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid has a molecular weight of 229.20 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid is sourced from PubChem (CID 168545336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).