4-(2,2-dicyanoethenylamino)benzoic acid

C11H7N3O2 — CID 168511874

IUPAC4-(2,2-dicyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H7N3O2/c12-5-8(6-13)7-14-10-3-1-9(2-4-10)11(15)16/h1-4,7,14H,(H,15,16)
InChIKeyIVXKDWZHPRFMSI-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.73
Rot. Bonds3

About 4-(2,2-dicyanoethenylamino)benzoic acid

4-(2,2-dicyanoethenylamino)benzoic acid (PubChem CID 168511874) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 4-(2,2-dicyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name4-(2,2-dicyanoethenylamino)benzoic acid
PubChem CID168511874
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name4-(2,2-dicyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H7N3O2/c12-5-8(6-13)7-14-10-3-1-9(2-4-10)11(15)16/h1-4,7,14H,(H,15,16)
InChIKeyIVXKDWZHPRFMSI-UHFFFAOYSA-N
XLogP1.73
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.73
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

tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
CID 168542488
4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid
CID 2766405
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545508
4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide
CID 168545506
4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
CID 168545336
5-(2,2-dicyanoethenylamino)-2-hydroxybenzoic acid
CID 168511873
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
4-(2,2-dicyanoethenylamino)-N-(2-phenylethyl)benzamide
CID 47609958
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-(2,2-dicyanoethenylamino)-N,N-dipropylbenzamide
CID 17196267

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dicyanoethenylamino)benzoic acid?
The IUPAC name of 4-(2,2-dicyanoethenylamino)benzoic acid (CID 168511874) is 4-(2,2-dicyanoethenylamino)benzoic acid.
What is the SMILES notation for 4-(2,2-dicyanoethenylamino)benzoic acid?
The canonical SMILES for 4-(2,2-dicyanoethenylamino)benzoic acid is N#CC(C#N)=CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2,2-dicyanoethenylamino)benzoic acid?
The InChIKey is IVXKDWZHPRFMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c12-5-8(6-13)7-14-10-3-1-9(2-4-10)11(15)16/h1-4,7,14H,(H,15,16).
What are the key properties of 4-(2,2-dicyanoethenylamino)benzoic acid?
4-(2,2-dicyanoethenylamino)benzoic acid has a molecular weight of 213.20 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dicyanoethenylamino)benzoic acid is sourced from PubChem (CID 168511874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).