N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide

C10H16N2O — CID 130747164

IUPACN-(cyanomethyl)-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(C(=O)NCC#N)C1
InChIInChI=1S/C10H16N2O/c1-8-3-2-4-9(7-8)10(13)12-6-5-11/h8-9H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyGNKTULLSKWFMCP-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.45
Rot. Bonds2

About N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide

N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide (PubChem CID 130747164) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-methylcyclohexane-1-carboxamide
PubChem CID130747164
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC NameN-(cyanomethyl)-3-methylcyclohexane-1-carboxamide
SMILESCC1CCCC(C(=O)NCC#N)C1
InChIInChI=1S/C10H16N2O/c1-8-3-2-4-9(7-8)10(13)12-6-5-11/h8-9H,2-4,6-7H2,1H3,(H,12,13)
InChIKeyGNKTULLSKWFMCP-UHFFFAOYSA-N
XLogP1.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-methylpiperidine-4-carboxamide
CID 106739785
3-amino-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 66009213
6-[[(1R,3R)-3-methylcyclohexanecarbonyl]amino]hexanoic acid
CID 99849397
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide
CID 130606500
N-[(2S)-1-aminopropan-2-yl]-3-methylcyclohexane-1-carboxamide;hydrochloride
CID 131134215
N-(cyanomethyl)pyrrolidine-3-carboxamide
CID 63005211
4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 62400506
N-[(E)-(4-cyanocyclohexyl)methylideneamino]-3-methylcyclohexane-1-carboxamide
CID 171400486
N-[(2S)-2-amino-2-phenylethyl]-3-methylcyclohexane-1-carboxamide
CID 129071865

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide (CID 130747164) is N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide is CC1CCCC(C(=O)NCC#N)C1.
What is the InChIKey of N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide?
The InChIKey is GNKTULLSKWFMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-8-3-2-4-9(7-8)10(13)12-6-5-11/h8-9H,2-4,6-7H2,1H3,(H,12,13).
What are the key properties of N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide?
N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide has a molecular weight of 180.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 130747164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).