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

C11H7NO2 — CID 91875011

IUPAC2-(3-cyanoprop-1-ynyl)benzoic acid
SMILESN#CCC#Cc1ccccc1C(=O)O
InChIInChI=1S/C11H7NO2/c12-8-4-3-6-9-5-1-2-7-10(9)11(13)14/h1-2,5,7H,4H2,(H,13,14)
InChIKeyCWTXXKRTACJXEC-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.65
Rot. Bonds1

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

2-(3-cyanoprop-1-ynyl)benzoic acid (PubChem CID 91875011) has the molecular formula C11H7NO2 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(3-cyanoprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name2-(3-cyanoprop-1-ynyl)benzoic acid
PubChem CID91875011
Molecular FormulaC11H7NO2
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Name2-(3-cyanoprop-1-ynyl)benzoic acid
SMILESN#CCC#Cc1ccccc1C(=O)O
InChIInChI=1S/C11H7NO2/c12-8-4-3-6-9-5-1-2-7-10(9)11(13)14/h1-2,5,7H,4H2,(H,13,14)
InChIKeyCWTXXKRTACJXEC-UHFFFAOYSA-N
XLogP1.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.65
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

4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile
CID 170475485
2-(3-aminoprop-1-ynyl)benzoic acid
CID 67117343
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
2-pent-1-ynylbenzoic acid
CID 10419975
N-[2-(3-cyanoprop-1-ynyl)phenyl]acetamide
CID 170475269
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid
CID 71419234
3-(3-cyanoprop-1-ynyl)-4-hydroxybenzoic acid
CID 170475142
4-[2-(chloromethyl)phenyl]but-3-ynenitrile
CID 170475842
4-(2-ethenylphenyl)but-3-ynenitrile
CID 170474352
[2-(3-cyanoprop-1-ynyl)phenyl]thiourea
CID 170475148
2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485190

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoprop-1-ynyl)benzoic acid?
The IUPAC name of 2-(3-cyanoprop-1-ynyl)benzoic acid (CID 91875011) is 2-(3-cyanoprop-1-ynyl)benzoic acid.
What is the SMILES notation for 2-(3-cyanoprop-1-ynyl)benzoic acid?
The canonical SMILES for 2-(3-cyanoprop-1-ynyl)benzoic acid is N#CCC#Cc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-cyanoprop-1-ynyl)benzoic acid?
The InChIKey is CWTXXKRTACJXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2/c12-8-4-3-6-9-5-1-2-7-10(9)11(13)14/h1-2,5,7H,4H2,(H,13,14).
What are the key properties of 2-(3-cyanoprop-1-ynyl)benzoic acid?
2-(3-cyanoprop-1-ynyl)benzoic acid has a molecular weight of 185.18 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoprop-1-ynyl)benzoic acid is sourced from PubChem (CID 91875011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).