4-[4-(cyanomethyl)phenyl]but-3-ynamide

C12H10N2O — CID 170473077

IUPAC4-[4-(cyanomethyl)phenyl]but-3-ynamide
SMILESN#CCc1ccc(C#CCC(N)=O)cc1
InChIInChI=1S/C12H10N2O/c13-9-8-11-6-4-10(5-7-11)2-1-3-12(14)15/h4-7H,3,8H2,(H2,14,15)
InChIKeyUDKRDKJZNOPGIZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.98
Rot. Bonds2

About 4-[4-(cyanomethyl)phenyl]but-3-ynamide

4-[4-(cyanomethyl)phenyl]but-3-ynamide (PubChem CID 170473077) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-[4-(cyanomethyl)phenyl]but-3-ynamide.

Molecular Properties

Compound Name4-[4-(cyanomethyl)phenyl]but-3-ynamide
PubChem CID170473077
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name4-[4-(cyanomethyl)phenyl]but-3-ynamide
SMILESN#CCc1ccc(C#CCC(N)=O)cc1
InChIInChI=1S/C12H10N2O/c13-9-8-11-6-4-10(5-7-11)2-1-3-12(14)15/h4-7H,3,8H2,(H2,14,15)
InChIKeyUDKRDKJZNOPGIZ-UHFFFAOYSA-N
XLogP0.98
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.98
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-[4-(cyanomethyl)-3-fluorophenyl]but-3-ynamide
CID 170473438
4-[4-(methoxymethyl)phenyl]but-3-ynamide
CID 170472949
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-[4-(4-aminophenoxy)phenyl]but-3-ynamide
CID 170474044
2-(4-hept-1-ynylphenyl)acetonitrile
CID 25221721
4-(4-cyano-3-nitrophenyl)but-3-ynamide
CID 170473663
4-(4-piperazin-1-ylphenyl)but-3-ynamide
CID 170473841
4-(4-cyanophenyl)but-3-ynoic acid
CID 91875085
4-(4-amino-3-bromophenyl)but-3-ynamide
CID 170474119
4-(3-cyanoprop-1-ynyl)benzamide
CID 170474912
4-(4-pyridin-2-ylphenyl)but-3-ynamide
CID 170473846
4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynamide
CID 170473957

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyanomethyl)phenyl]but-3-ynamide?
The IUPAC name of 4-[4-(cyanomethyl)phenyl]but-3-ynamide (CID 170473077) is 4-[4-(cyanomethyl)phenyl]but-3-ynamide.
What is the SMILES notation for 4-[4-(cyanomethyl)phenyl]but-3-ynamide?
The canonical SMILES for 4-[4-(cyanomethyl)phenyl]but-3-ynamide is N#CCc1ccc(C#CCC(N)=O)cc1.
What is the InChIKey of 4-[4-(cyanomethyl)phenyl]but-3-ynamide?
The InChIKey is UDKRDKJZNOPGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c13-9-8-11-6-4-10(5-7-11)2-1-3-12(14)15/h4-7H,3,8H2,(H2,14,15).
What are the key properties of 4-[4-(cyanomethyl)phenyl]but-3-ynamide?
4-[4-(cyanomethyl)phenyl]but-3-ynamide has a molecular weight of 198.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyanomethyl)phenyl]but-3-ynamide is sourced from PubChem (CID 170473077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).