2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid

C12H4Cl2N4O2 — CID 168609884

IUPAC2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C12H4Cl2N4O2/c13-10-7(12(19)20)1-2-8(11(10)14)18-9(5-17)6(3-15)4-16/h1-2,18H,(H,19,20)
InChIKeyKVRGKYJIVPJQTM-UHFFFAOYSA-N
MW307.10 g/mol
LogP2.93
Rot. Bonds3

About 2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid

2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168609884) has the molecular formula C12H4Cl2N4O2 and a molecular weight of 307.10 g/mol. Its IUPAC name is 2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168609884
Molecular FormulaC12H4Cl2N4O2
Molecular Weight307.10 g/mol
Exact Mass305.97
IUPAC Name2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C12H4Cl2N4O2/c13-10-7(12(19)20)1-2-8(11(10)14)18-9(5-17)6(3-15)4-16/h1-2,18H,(H,19,20)
InChIKeyKVRGKYJIVPJQTM-UHFFFAOYSA-N
XLogP2.93
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 52.93
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)benzoic acid
CID 168610808
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609903
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168610806
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610005
2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607785
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
2-[2,3-difluoro-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
CID 168608938
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168609884) is 2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid is N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is KVRGKYJIVPJQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2N4O2/c13-10-7(12(19)20)1-2-8(11(10)14)18-9(5-17)6(3-15)4-16/h1-2,18H,(H,19,20).
What are the key properties of 2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid?
2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 307.10 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168609884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).