2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid

C12H12N2O2 — CID 170800329

IUPAC2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid
SMILESCc1cc(C=CCC#N)c(N)c(C(=O)O)c1
InChIInChI=1S/C12H12N2O2/c1-8-6-9(4-2-3-5-13)11(14)10(7-8)12(15)16/h2,4,6-7H,3,14H2,1H3,(H,15,16)
InChIKeyYRHAPHOYUCRWLV-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.20
Rot. Bonds3

About 2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid

2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid (PubChem CID 170800329) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid
PubChem CID170800329
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid
SMILESCc1cc(C=CCC#N)c(N)c(C(=O)O)c1
InChIInChI=1S/C12H12N2O2/c1-8-6-9(4-2-3-5-13)11(14)10(7-8)12(15)16/h2,4,6-7H,3,14H2,1H3,(H,15,16)
InChIKeyYRHAPHOYUCRWLV-UHFFFAOYSA-N
XLogP2.20
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.20
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

2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid
CID 170799967
2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid
CID 170499773
4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid
CID 170800220
4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid
CID 170799929
6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylic acid
CID 170800033
(E)-4-(2,5-dimethylphenyl)but-3-enenitrile
CID 83695516
4-(2-formyl-4-methylphenyl)but-3-enenitrile
CID 170799586
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 171901640
3-amino-5-(3-cyanoprop-1-enyl)benzoic acid
CID 170800124
3-(3-cyanoprop-1-enyl)-4-hydroxybenzoic acid
CID 170800016
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400
3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
CID 169466086

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid?
The IUPAC name of 2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid (CID 170800329) is 2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid?
The canonical SMILES for 2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid is Cc1cc(C=CCC#N)c(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid?
The InChIKey is YRHAPHOYUCRWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-6-9(4-2-3-5-13)11(14)10(7-8)12(15)16/h2,4,6-7H,3,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid?
2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid is sourced from PubChem (CID 170800329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).