3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid

C11H8N2O2 — CID 170475243

IUPAC3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid
SMILESN#CCC#Cc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H8N2O2/c12-6-2-1-3-8-4-5-9(11(14)15)7-10(8)13/h4-5,7H,2,13H2,(H,14,15)
InChIKeyYRDWQFMMQBPYHK-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.23
Rot. Bonds1

About 3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid

3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid (PubChem CID 170475243) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid
PubChem CID170475243
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid
SMILESN#CCC#Cc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H8N2O2/c12-6-2-1-3-8-4-5-9(11(14)15)7-10(8)13/h4-5,7H,2,13H2,(H,14,15)
InChIKeyYRDWQFMMQBPYHK-UHFFFAOYSA-N
XLogP1.23
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid
CID 170475142
2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid
CID 170474880
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
1-[3-amino-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone
CID 169485350
2-(3-cyanoprop-1-ynyl)benzoic acid
CID 91875011
3-amino-4-hydroxybenzoic acid
CID 161134080
4-amino-3-(4-chlorobut-1-ynyl)benzoic acid
CID 170468156
4-(3-cyanoprop-1-ynyl)benzamide
CID 170474912
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
CID 63117517
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485195
3,4-diamino-5-cyanobenzoic acid
CID 131052899

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid?
The IUPAC name of 3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid (CID 170475243) is 3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid?
The canonical SMILES for 3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid is N#CCC#Cc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid?
The InChIKey is YRDWQFMMQBPYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c12-6-2-1-3-8-4-5-9(11(14)15)7-10(8)13/h4-5,7H,2,13H2,(H,14,15).
What are the key properties of 3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid?
3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid has a molecular weight of 200.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid is sourced from PubChem (CID 170475243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).