N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide

C13H12N2O — CID 166333388

IUPACN-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide
SMILESN#CC(NC(=O)C12CC1C2)c1ccccc1
InChIInChI=1S/C13H12N2O/c14-8-11(9-4-2-1-3-5-9)15-12(16)13-6-10(13)7-13/h1-5,10-11H,6-7H2,(H,15,16)
InChIKeyGBJTUMAORVXZCO-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.78
Rot. Bonds3

About N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide

N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide (PubChem CID 166333388) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide.

Molecular Properties

Compound NameN-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide
PubChem CID166333388
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC NameN-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide
SMILESN#CC(NC(=O)C12CC1C2)c1ccccc1
InChIInChI=1S/C13H12N2O/c14-8-11(9-4-2-1-3-5-9)15-12(16)13-6-10(13)7-13/h1-5,10-11H,6-7H2,(H,15,16)
InChIKeyGBJTUMAORVXZCO-UHFFFAOYSA-N
XLogP1.78
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(R)-cyano(phenyl)methyl]carbamic acid
CID 90107575
N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487
1-[cyano(phenyl)methyl]-3-methylurea
CID 86162991
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
N-[cyano(phenyl)methyl]-4-methylcyclohexane-1-carboxamide
CID 79005788
1-[cyano(phenyl)methyl]-3-cyclohexylurea
CID 54904474
N-[cyano(phenyl)methyl]oxane-2-carboxamide
CID 62214242
N-[cyano(phenyl)methyl]-2-(thian-4-yl)acetamide
CID 80709074
N-[cyano(phenyl)methyl]-2-methylbenzamide
CID 60659356
N-[cyano(phenyl)methyl]-4-methylbenzamide
CID 10399858
4-cyano-N-[cyano(phenyl)methyl]benzamide
CID 60659354
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548

Frequently Asked Questions

What is the IUPAC name of N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide?
The IUPAC name of N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide (CID 166333388) is N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide.
What is the SMILES notation for N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide?
The canonical SMILES for N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide is N#CC(NC(=O)C12CC1C2)c1ccccc1.
What is the InChIKey of N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide?
The InChIKey is GBJTUMAORVXZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c14-8-11(9-4-2-1-3-5-9)15-12(16)13-6-10(13)7-13/h1-5,10-11H,6-7H2,(H,15,16).
What are the key properties of N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide?
N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide has a molecular weight of 212.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(phenyl)methyl]bicyclo[1.1.0]butane-1-carboxamide is sourced from PubChem (CID 166333388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).