N-but-3-en-2-yl-4-cyanobenzamide

C12H12N2O — CID 115692147

IUPACN-but-3-en-2-yl-4-cyanobenzamide
SMILESC=CC(C)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O/c1-3-9(2)14-12(15)11-6-4-10(8-13)5-7-11/h3-7,9H,1H2,2H3,(H,14,15)
InChIKeyQCBRCCLMDNLJJH-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.86
Rot. Bonds3

About N-but-3-en-2-yl-4-cyanobenzamide

N-but-3-en-2-yl-4-cyanobenzamide (PubChem CID 115692147) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is N-but-3-en-2-yl-4-cyanobenzamide.

Molecular Properties

Compound NameN-but-3-en-2-yl-4-cyanobenzamide
PubChem CID115692147
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC NameN-but-3-en-2-yl-4-cyanobenzamide
SMILESC=CC(C)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O/c1-3-9(2)14-12(15)11-6-4-10(8-13)5-7-11/h3-7,9H,1H2,2H3,(H,14,15)
InChIKeyQCBRCCLMDNLJJH-UHFFFAOYSA-N
XLogP1.86
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
N-(5-bromopentan-2-yl)-4-cyanobenzamide
CID 114316388
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
4-cyano-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 9481732
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
4-cyano-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719116
N-[(1R)-1-(1-adamantyl)ethyl]-4-cyanobenzamide
CID 7689203
4-cyano-N-[(1R)-1-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
CID 146987557
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26468106
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-4-cyanobenzamide?
The IUPAC name of N-but-3-en-2-yl-4-cyanobenzamide (CID 115692147) is N-but-3-en-2-yl-4-cyanobenzamide.
What is the SMILES notation for N-but-3-en-2-yl-4-cyanobenzamide?
The canonical SMILES for N-but-3-en-2-yl-4-cyanobenzamide is C=CC(C)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-but-3-en-2-yl-4-cyanobenzamide?
The InChIKey is QCBRCCLMDNLJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-3-9(2)14-12(15)11-6-4-10(8-13)5-7-11/h3-7,9H,1H2,2H3,(H,14,15).
What are the key properties of N-but-3-en-2-yl-4-cyanobenzamide?
N-but-3-en-2-yl-4-cyanobenzamide has a molecular weight of 200.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-4-cyanobenzamide is sourced from PubChem (CID 115692147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).