5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid

C12H5ClN4O2 — CID 168610808

IUPAC5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H5ClN4O2/c13-8-1-2-10(9(3-8)12(18)19)17-11(6-16)7(4-14)5-15/h1-3,17H,(H,18,19)
InChIKeyBCTWQEOIIMEZPD-UHFFFAOYSA-N
MW272.65 g/mol
LogP2.27
Rot. Bonds3

About 5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid

5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168610808) has the molecular formula C12H5ClN4O2 and a molecular weight of 272.65 g/mol. Its IUPAC name is 5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168610808
Molecular FormulaC12H5ClN4O2
Molecular Weight272.65 g/mol
Exact Mass272.01
IUPAC Name5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H5ClN4O2/c13-8-1-2-10(9(3-8)12(18)19)17-11(6-16)7(4-14)5-15/h1-3,17H,(H,18,19)
InChIKeyBCTWQEOIIMEZPD-UHFFFAOYSA-N
XLogP2.27
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.65
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168610806
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607785
2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609884
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606276
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
2-(5-chloro-2-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168606199
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194
5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610312
5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid
CID 29069723

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168610808) is 5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid is N#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is BCTWQEOIIMEZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClN4O2/c13-8-1-2-10(9(3-8)12(18)19)17-11(6-16)7(4-14)5-15/h1-3,17H,(H,18,19).
What are the key properties of 5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid?
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 272.65 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168610808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).