4-amino-3-ethynylbenzoic acid

C9H7NO2 — CID 55265470

IUPAC4-amino-3-ethynylbenzoic acid
SMILESC#Cc1cc(C(=O)O)ccc1N
InChIInChI=1S/C9H7NO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h1,3-5H,10H2,(H,11,12)
InChIKeyPUWJKDDCTXOCBQ-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.95
Rot. Bonds1

About 4-amino-3-ethynylbenzoic acid

4-amino-3-ethynylbenzoic acid (PubChem CID 55265470) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-amino-3-ethynylbenzoic acid.

Molecular Properties

Compound Name4-amino-3-ethynylbenzoic acid
PubChem CID55265470
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name4-amino-3-ethynylbenzoic acid
SMILESC#Cc1cc(C(=O)O)ccc1N
InChIInChI=1S/C9H7NO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h1,3-5H,10H2,(H,11,12)
InChIKeyPUWJKDDCTXOCBQ-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

4-amino-3-(4-chlorobut-1-ynyl)benzoic acid
CID 170468156
4-ethoxy-3-ethynylbenzoic acid
CID 138986371
4-ethynylnaphthalene-1,6-dicarboxylic acid
CID 22140379
3-amino-4-hydroxybenzoic acid
CID 161134080
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
tris(2-aminoterephthalic acid);iron
CID 146020005
3-aminobenzoic acid;prop-1-yne
CID 88718779
5-amino-2-ethynylbenzoic acid
CID 55265577
4-amino-3-(dimethylamino)benzoic acid
CID 82785522
4-ethynylbenzoic acid;hydrochloride
CID 87425407
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
CID 134960614

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethynylbenzoic acid?
The IUPAC name of 4-amino-3-ethynylbenzoic acid (CID 55265470) is 4-amino-3-ethynylbenzoic acid.
What is the SMILES notation for 4-amino-3-ethynylbenzoic acid?
The canonical SMILES for 4-amino-3-ethynylbenzoic acid is C#Cc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-ethynylbenzoic acid?
The InChIKey is PUWJKDDCTXOCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h1,3-5H,10H2,(H,11,12).
What are the key properties of 4-amino-3-ethynylbenzoic acid?
4-amino-3-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 4-amino-3-ethynylbenzoic acid is sourced from PubChem (CID 55265470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).