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

C11H6ClN3O2 — CID 168541201

IUPAC2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=CNc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H6ClN3O2/c12-10-3-8(1-2-9(10)11(16)17)15-6-7(4-13)5-14/h1-3,6,15H,(H,16,17)
InChIKeyGYMPYSROYHVYRH-UHFFFAOYSA-N
MW247.64 g/mol
LogP2.38
Rot. Bonds3

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

2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid (PubChem CID 168541201) has the molecular formula C11H6ClN3O2 and a molecular weight of 247.64 g/mol. Its IUPAC name is 2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
PubChem CID168541201
Molecular FormulaC11H6ClN3O2
Molecular Weight247.64 g/mol
Exact Mass247.01
IUPAC Name2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=CNc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H6ClN3O2/c12-10-3-8(1-2-9(10)11(16)17)15-6-7(4-13)5-14/h1-3,6,15H,(H,16,17)
InChIKeyGYMPYSROYHVYRH-UHFFFAOYSA-N
XLogP2.38
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 52.38
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

5-(2,2-dicyanoethenylamino)-2-hydroxybenzoic acid
CID 168511873
2-chloro-4-(methanethioylamino)benzoic acid
CID 177332545
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
CID 168541636
5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid
CID 168541449
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2,4-dichloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543040
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
N-[2-chloro-4-(2,2-dicyanoethenylamino)phenyl]pentanamide
CID 168543326
4-(but-2-enoylamino)-2-chlorobenzoic acid
CID 61398495
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid (CID 168541201) is 2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid is N#CC(C#N)=CNc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid?
The InChIKey is GYMPYSROYHVYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O2/c12-10-3-8(1-2-9(10)11(16)17)15-6-7(4-13)5-14/h1-3,6,15H,(H,16,17).
What are the key properties of 2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid?
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid has a molecular weight of 247.64 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid is sourced from PubChem (CID 168541201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).