2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid

C11H5Cl2N3O2 — CID 168541614

IUPAC2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=CNc1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C11H5Cl2N3O2/c12-7-1-2-8(10(13)9(7)11(17)18)16-5-6(3-14)4-15/h1-2,5,16H,(H,17,18)
InChIKeyCOPRPWJQLCXTIN-UHFFFAOYSA-N
MW282.09 g/mol
LogP3.03
Rot. Bonds3

About 2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid

2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid (PubChem CID 168541614) has the molecular formula C11H5Cl2N3O2 and a molecular weight of 282.09 g/mol. Its IUPAC name is 2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid
PubChem CID168541614
Molecular FormulaC11H5Cl2N3O2
Molecular Weight282.09 g/mol
Exact Mass280.98
IUPAC Name2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=CNc1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C11H5Cl2N3O2/c12-7-1-2-8(10(13)9(7)11(17)18)16-5-6(3-14)4-15/h1-2,5,16H,(H,17,18)
InChIKeyCOPRPWJQLCXTIN-UHFFFAOYSA-N
XLogP3.03
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 53.03
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

6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid
CID 168543829
2,6-dichloro-3-(sulfinoamino)benzoic acid
CID 18517496
4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
CID 168545336
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541783
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201
2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168541678
propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate
CID 70627506
5-chloro-2-(2,2-dicyanoethenylamino)-N-methylbenzamide
CID 168542038
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2-[[2-(2,4-dichloro-3-methylphenyl)hydrazinyl]methylidene]propanedinitrile
CID 12953038
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid?
The IUPAC name of 2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid (CID 168541614) is 2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid?
The canonical SMILES for 2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid is N#CC(C#N)=CNc1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid?
The InChIKey is COPRPWJQLCXTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2N3O2/c12-7-1-2-8(10(13)9(7)11(17)18)16-5-6(3-14)4-15/h1-2,5,16H,(H,17,18).
What are the key properties of 2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid?
2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid has a molecular weight of 282.09 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid is sourced from PubChem (CID 168541614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).