2-(3-aminoprop-1-ynyl)benzoic acid

C10H9NO2 — CID 67117343

IUPAC2-(3-aminoprop-1-ynyl)benzoic acid
SMILESNCC#Cc1ccccc1C(=O)O
InChIInChI=1S/C10H9NO2/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-2,4,6H,7,11H2,(H,12,13)
InChIKeyNAAOELIQWKCSHY-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.69
Rot. Bonds1

About 2-(3-aminoprop-1-ynyl)benzoic acid

2-(3-aminoprop-1-ynyl)benzoic acid (PubChem CID 67117343) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)benzoic acid
PubChem CID67117343
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(3-aminoprop-1-ynyl)benzoic acid
SMILESNCC#Cc1ccccc1C(=O)O
InChIInChI=1S/C10H9NO2/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-2,4,6H,7,11H2,(H,12,13)
InChIKeyNAAOELIQWKCSHY-UHFFFAOYSA-N
XLogP0.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
2-pent-1-ynylbenzoic acid
CID 10419975
2-(3-cyanoprop-1-ynyl)benzoic acid
CID 91875011
2-(3-aminoprop-1-ynyl)-N-(3-methylbutan-2-yl)benzamide
CID 54922361
2-(3-aminoprop-1-ynyl)-N-cyclohexylbenzamide
CID 54921994
2-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-methylbenzamide
CID 54884226
2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
CID 60821942
2-(3-aminoprop-1-ynyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 60822506
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-N-methylbenzamide
CID 60821770
2-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-propylbenzamide
CID 54922271
2-(3-aminoprop-1-ynyl)-N-(5-chloro-2-fluorophenyl)benzamide
CID 60821946

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)benzoic acid?
The IUPAC name of 2-(3-aminoprop-1-ynyl)benzoic acid (CID 67117343) is 2-(3-aminoprop-1-ynyl)benzoic acid.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)benzoic acid?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)benzoic acid is NCC#Cc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)benzoic acid?
The InChIKey is NAAOELIQWKCSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-2,4,6H,7,11H2,(H,12,13).
What are the key properties of 2-(3-aminoprop-1-ynyl)benzoic acid?
2-(3-aminoprop-1-ynyl)benzoic acid has a molecular weight of 175.19 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)benzoic acid is sourced from PubChem (CID 67117343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).