5-amino-2-ethynylbenzoic acid

C9H7NO2 — CID 55265577

IUPAC5-amino-2-ethynylbenzoic acid
SMILESC#Cc1ccc(N)cc1C(=O)O
InChIInChI=1S/C9H7NO2/c1-2-6-3-4-7(10)5-8(6)9(11)12/h1,3-5H,10H2,(H,11,12)
InChIKeyHKCYOMXPYFHWLS-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.95
Rot. Bonds1

About 5-amino-2-ethynylbenzoic acid

5-amino-2-ethynylbenzoic acid (PubChem CID 55265577) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 5-amino-2-ethynylbenzoic acid.

Molecular Properties

Compound Name5-amino-2-ethynylbenzoic acid
PubChem CID55265577
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name5-amino-2-ethynylbenzoic acid
SMILESC#Cc1ccc(N)cc1C(=O)O
InChIInChI=1S/C9H7NO2/c1-2-6-3-4-7(10)5-8(6)9(11)12/h1,3-5H,10H2,(H,11,12)
InChIKeyHKCYOMXPYFHWLS-UHFFFAOYSA-N
XLogP0.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
CID 174768494
5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469915
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
dipotassium;5-amino-2-hydroxybenzoic acid;hydride
CID 173393378
5-amino-2-hydroxybenzoic acid;methanol
CID 143451983
4-aminobenzoic acid;4-aminophthalic acid
CID 69300442
4-amino-2-hydroxybenzoic acid;dihydrochloride
CID 140557780
(5-amino-2-carboxyphenyl)mercury
CID 3029231
5-amino-2-(methylamino)benzoic acid
CID 19006283
4-amino-3-ethynylbenzoic acid
CID 55265470
7-ethynylnaphthalene-1,6-dicarboxylic acid
CID 22140191
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-ethynylbenzoic acid?
The IUPAC name of 5-amino-2-ethynylbenzoic acid (CID 55265577) is 5-amino-2-ethynylbenzoic acid.
What is the SMILES notation for 5-amino-2-ethynylbenzoic acid?
The canonical SMILES for 5-amino-2-ethynylbenzoic acid is C#Cc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-ethynylbenzoic acid?
The InChIKey is HKCYOMXPYFHWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-2-6-3-4-7(10)5-8(6)9(11)12/h1,3-5H,10H2,(H,11,12).
What are the key properties of 5-amino-2-ethynylbenzoic acid?
5-amino-2-ethynylbenzoic acid has a molecular weight of 161.16 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-ethynylbenzoic acid is sourced from PubChem (CID 55265577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).