4-(3-cyanoprop-1-ynyl)benzamide

C11H8N2O — CID 170474912

IUPAC4-(3-cyanoprop-1-ynyl)benzamide
SMILESN#CCC#Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C11H8N2O/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7H,2H2,(H2,13,14)
InChIKeyIGVKVMMFRBPCST-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.05
Rot. Bonds1

About 4-(3-cyanoprop-1-ynyl)benzamide

4-(3-cyanoprop-1-ynyl)benzamide (PubChem CID 170474912) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 4-(3-cyanoprop-1-ynyl)benzamide.

Molecular Properties

Compound Name4-(3-cyanoprop-1-ynyl)benzamide
PubChem CID170474912
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name4-(3-cyanoprop-1-ynyl)benzamide
SMILESN#CCC#Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C11H8N2O/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7H,2H2,(H2,13,14)
InChIKeyIGVKVMMFRBPCST-UHFFFAOYSA-N
XLogP1.05
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.05
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-(3-cyanoprop-1-ynyl)-N-methylbenzamide
CID 170475275
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475120
4-(2-phenylethynyl)benzamide
CID 23130608
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
3-(3-cyanoprop-1-ynyl)benzenecarbothioamide
CID 170474802
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoprop-1-ynyl)benzamide?
The IUPAC name of 4-(3-cyanoprop-1-ynyl)benzamide (CID 170474912) is 4-(3-cyanoprop-1-ynyl)benzamide.
What is the SMILES notation for 4-(3-cyanoprop-1-ynyl)benzamide?
The canonical SMILES for 4-(3-cyanoprop-1-ynyl)benzamide is N#CCC#Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(3-cyanoprop-1-ynyl)benzamide?
The InChIKey is IGVKVMMFRBPCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7H,2H2,(H2,13,14).
What are the key properties of 4-(3-cyanoprop-1-ynyl)benzamide?
4-(3-cyanoprop-1-ynyl)benzamide has a molecular weight of 184.20 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoprop-1-ynyl)benzamide is sourced from PubChem (CID 170474912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).