3-(3-cyanophenyl)prop-2-ynoic acid

C10H5NO2 — CID 63639915

IUPAC3-(3-cyanophenyl)prop-2-ynoic acid
SMILESN#Cc1cccc(C#CC(=O)O)c1
InChIInChI=1S/C10H5NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-3,6H,(H,12,13)
InChIKeyNTNINRIPKRXXKV-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.99
Rot. Bonds

About 3-(3-cyanophenyl)prop-2-ynoic acid

3-(3-cyanophenyl)prop-2-ynoic acid (PubChem CID 63639915) has the molecular formula C10H5NO2 and a molecular weight of 171.15 g/mol. Its IUPAC name is 3-(3-cyanophenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)prop-2-ynoic acid
PubChem CID63639915
Molecular FormulaC10H5NO2
Molecular Weight171.15 g/mol
Exact Mass171.03
IUPAC Name3-(3-cyanophenyl)prop-2-ynoic acid
SMILESN#Cc1cccc(C#CC(=O)O)c1
InChIInChI=1S/C10H5NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-3,6H,(H,12,13)
InChIKeyNTNINRIPKRXXKV-UHFFFAOYSA-N
XLogP0.99
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
3-(3-acetylphenyl)prop-2-ynoic acid
CID 170904208
3-cyanobenzoic acid;silver
CID 88821173
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-(3-cyclobutylphenyl)prop-2-ynoic acid
CID 114605924
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
3-(2-trimethylsilylethynyl)benzonitrile
CID 22570318
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)prop-2-ynoic acid?
The IUPAC name of 3-(3-cyanophenyl)prop-2-ynoic acid (CID 63639915) is 3-(3-cyanophenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(3-cyanophenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(3-cyanophenyl)prop-2-ynoic acid is N#Cc1cccc(C#CC(=O)O)c1.
What is the InChIKey of 3-(3-cyanophenyl)prop-2-ynoic acid?
The InChIKey is NTNINRIPKRXXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-3,6H,(H,12,13).
What are the key properties of 3-(3-cyanophenyl)prop-2-ynoic acid?
3-(3-cyanophenyl)prop-2-ynoic acid has a molecular weight of 171.15 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)prop-2-ynoic acid is sourced from PubChem (CID 63639915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).