2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid

C12H5IN4O2 — CID 168609903

IUPAC2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1cccc(C(=O)O)c1I
InChIInChI=1S/C12H5IN4O2/c13-11-8(12(18)19)2-1-3-9(11)17-10(6-16)7(4-14)5-15/h1-3,17H,(H,18,19)
InChIKeySQQPUWXPUOLRMA-UHFFFAOYSA-N
MW364.10 g/mol
LogP2.23
Rot. Bonds3

About 2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid

2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168609903) has the molecular formula C12H5IN4O2 and a molecular weight of 364.10 g/mol. Its IUPAC name is 2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168609903
Molecular FormulaC12H5IN4O2
Molecular Weight364.10 g/mol
Exact Mass363.95
IUPAC Name2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1cccc(C(=O)O)c1I
InChIInChI=1S/C12H5IN4O2/c13-11-8(12(18)19)2-1-3-9(11)17-10(6-16)7(4-14)5-15/h1-3,17H,(H,18,19)
InChIKeySQQPUWXPUOLRMA-UHFFFAOYSA-N
XLogP2.23
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.10
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609884
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
N,N-diethyl-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168609753
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607156
2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride
CID 174964357
2-(2-phenylanilino)ethene-1,1,2-tricarbonitrile
CID 168606413
2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
CID 168607866
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610005

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168609903) is 2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid is N#CC(C#N)=C(C#N)Nc1cccc(C(=O)O)c1I.
What is the InChIKey of 2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is SQQPUWXPUOLRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5IN4O2/c13-11-8(12(18)19)2-1-3-9(11)17-10(6-16)7(4-14)5-15/h1-3,17H,(H,18,19).
What are the key properties of 2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid?
2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 364.10 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168609903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).