3-amino-5-(3-cyanoprop-1-enyl)benzoic acid

C11H10N2O2 — CID 170800124

IUPAC3-amino-5-(3-cyanoprop-1-enyl)benzoic acid
SMILESN#CCC=Cc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C11H10N2O2/c12-4-2-1-3-8-5-9(11(14)15)7-10(13)6-8/h1,3,5-7H,2,13H2,(H,14,15)
InChIKeyRABUBRQWIWRVSV-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.89
Rot. Bonds3

About 3-amino-5-(3-cyanoprop-1-enyl)benzoic acid

3-amino-5-(3-cyanoprop-1-enyl)benzoic acid (PubChem CID 170800124) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-amino-5-(3-cyanoprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(3-cyanoprop-1-enyl)benzoic acid
PubChem CID170800124
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-amino-5-(3-cyanoprop-1-enyl)benzoic acid
SMILESN#CCC=Cc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C11H10N2O2/c12-4-2-1-3-8-5-9(11(14)15)7-10(13)6-8/h1,3,5-7H,2,13H2,(H,14,15)
InChIKeyRABUBRQWIWRVSV-UHFFFAOYSA-N
XLogP1.89
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(2-carboxyethenyl)benzoic acid
CID 169460729
4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid
CID 170800220
4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
CID 170799423
6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylic acid
CID 170800033
3-(3-cyanoprop-1-enyl)-4-hydroxybenzoic acid
CID 170800016
4-(3-cyanoprop-1-enyl)benzamide
CID 170799783
2-(3-cyanoprop-1-enyl)pyridine-4-carboxylic acid
CID 170799749
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
6-(3-cyanoprop-1-enyl)pyridine-3-carboxylic acid
CID 170799751
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid
CID 170800329

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-cyanoprop-1-enyl)benzoic acid?
The IUPAC name of 3-amino-5-(3-cyanoprop-1-enyl)benzoic acid (CID 170800124) is 3-amino-5-(3-cyanoprop-1-enyl)benzoic acid.
What is the SMILES notation for 3-amino-5-(3-cyanoprop-1-enyl)benzoic acid?
The canonical SMILES for 3-amino-5-(3-cyanoprop-1-enyl)benzoic acid is N#CCC=Cc1cc(N)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-(3-cyanoprop-1-enyl)benzoic acid?
The InChIKey is RABUBRQWIWRVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c12-4-2-1-3-8-5-9(11(14)15)7-10(13)6-8/h1,3,5-7H,2,13H2,(H,14,15).
What are the key properties of 3-amino-5-(3-cyanoprop-1-enyl)benzoic acid?
3-amino-5-(3-cyanoprop-1-enyl)benzoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-cyanoprop-1-enyl)benzoic acid is sourced from PubChem (CID 170800124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).