(1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide

C15H22N2O — CID 100850431

IUPAC(1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
SMILESC[C@@H]1CCC[C@](C#N)(NC(=O)[C@@H]2CC=CCC2)C1
InChIInChI=1S/C15H22N2O/c1-12-6-5-9-15(10-12,11-16)17-14(18)13-7-3-2-4-8-13/h2-3,12-13H,4-10H2,1H3,(H,17,18)/t12-,13-,15+/m1/s1
InChIKeyMULZMBFIJFMVMH-NFAWXSAZSA-N
MW246.35 g/mol
LogP2.93
Rot. Bonds2

About (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide (PubChem CID 100850431) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
PubChem CID100850431
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide
SMILESC[C@@H]1CCC[C@](C#N)(NC(=O)[C@@H]2CC=CCC2)C1
InChIInChI=1S/C15H22N2O/c1-12-6-5-9-15(10-12,11-16)17-14(18)13-7-3-2-4-8-13/h2-3,12-13H,4-10H2,1H3,(H,17,18)/t12-,13-,15+/m1/s1
InChIKeyMULZMBFIJFMVMH-NFAWXSAZSA-N
XLogP2.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide with MolForge

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Related Compounds

N-(1-cyanocyclooctyl)cyclohexanecarboxamide
CID 54904581
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562
3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile
CID 155238451
1-tert-butyl-N-(1-cyano-3-methylcyclohexyl)pyrazole-4-carboxamide
CID 56791718
(1R)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclohex-3-ene-1-carboxamide
CID 27742839
(1R)-N'-(cyclopentanecarbonyl)cyclohex-3-ene-1-carbohydrazide
CID 51983299
(1S)-N'-(cyclopentanecarbonyl)cyclohex-3-ene-1-carbohydrazide
CID 51983300
N-but-3-yn-2-ylcyclohex-3-ene-1-carboxamide
CID 114389785
1-(3-hydroxypropylamino)-3-methylcyclohexane-1-carbonitrile
CID 62586972
N-(1-cyanocyclopentyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79673742
N-(1-cyano-4-methylcyclohexyl)oxane-3-carboxamide
CID 55151061
N-(1-cyano-4-ethylcyclohexyl)cyclooctanecarboxamide
CID 65018223

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide (CID 100850431) is (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide is C[C@@H]1CCC[C@](C#N)(NC(=O)[C@@H]2CC=CCC2)C1.
What is the InChIKey of (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is MULZMBFIJFMVMH-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-6-5-9-15(10-12,11-16)17-14(18)13-7-3-2-4-8-13/h2-3,12-13H,4-10H2,1H3,(H,17,18)/t12-,13-,15+/m1/s1.
What are the key properties of (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 246.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S,3R)-1-cyano-3-methylcyclohexyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 100850431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).