4-(3-methyliminoprop-1-ynyl)benzoic acid

C11H9NO2 — CID 144768572

IUPAC4-(3-methyliminoprop-1-ynyl)benzoic acid
SMILESC/N=C/C#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H9NO2/c1-12-8-2-3-9-4-6-10(7-5-9)11(13)14/h4-8H,1H3,(H,13,14)/b12-8+
InChIKeyWHBIYHINXVVPCH-XYOKQWHBSA-N
MW187.20 g/mol
LogP1.44
Rot. Bonds1

About 4-(3-methyliminoprop-1-ynyl)benzoic acid

4-(3-methyliminoprop-1-ynyl)benzoic acid (PubChem CID 144768572) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-(3-methyliminoprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name4-(3-methyliminoprop-1-ynyl)benzoic acid
PubChem CID144768572
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name4-(3-methyliminoprop-1-ynyl)benzoic acid
SMILESC/N=C/C#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H9NO2/c1-12-8-2-3-9-4-6-10(7-5-9)11(13)14/h4-8H,1H3,(H,13,14)/b12-8+
InChIKeyWHBIYHINXVVPCH-XYOKQWHBSA-N
XLogP1.44
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(3-methyliminoprop-1-ynyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-but-3-en-1-ynylbenzoic acid
CID 129168018
4-(2-carboxyethynyl)benzoic acid
CID 11106139
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-[(E)-5-fluoropent-3-en-1-ynyl]benzoic acid
CID 71303037
4-ethynylbenzoic acid;hydrochloride
CID 87425407
zinc;oxygen(2-);terephthalic acid
CID 68542267
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
terephthalic acid
CID 160582437
4-[2-tri(propan-2-yl)silylethynyl]benzoic acid
CID 10851921
4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid
CID 141099093
acetic acid;terephthalic acid
CID 158530154
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyliminoprop-1-ynyl)benzoic acid?
The IUPAC name of 4-(3-methyliminoprop-1-ynyl)benzoic acid (CID 144768572) is 4-(3-methyliminoprop-1-ynyl)benzoic acid.
What is the SMILES notation for 4-(3-methyliminoprop-1-ynyl)benzoic acid?
The canonical SMILES for 4-(3-methyliminoprop-1-ynyl)benzoic acid is C/N=C/C#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-methyliminoprop-1-ynyl)benzoic acid?
The InChIKey is WHBIYHINXVVPCH-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H9NO2/c1-12-8-2-3-9-4-6-10(7-5-9)11(13)14/h4-8H,1H3,(H,13,14)/b12-8+.
What are the key properties of 4-(3-methyliminoprop-1-ynyl)benzoic acid?
4-(3-methyliminoprop-1-ynyl)benzoic acid has a molecular weight of 187.20 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyliminoprop-1-ynyl)benzoic acid is sourced from PubChem (CID 144768572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).