(1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide

C12H18N2O — CID 125145424

IUPAC(1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide
SMILESCCCN(CC#N)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C12H18N2O/c1-2-9-14(10-8-13)12(15)11-6-4-3-5-7-11/h3-4,11H,2,5-7,9-10H2,1H3/t11-/m1/s1
InChIKeySIORCMWSHMPSHS-LLVKDONJSA-N
MW206.29 g/mol
LogP2.10
Rot. Bonds4

About (1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide

(1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide (PubChem CID 125145424) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide
PubChem CID125145424
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide
SMILESCCCN(CC#N)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C12H18N2O/c1-2-9-14(10-8-13)12(15)11-6-4-3-5-7-11/h3-4,11H,2,5-7,9-10H2,1H3/t11-/m1/s1
InChIKeySIORCMWSHMPSHS-LLVKDONJSA-N
XLogP2.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide (CID 125145424) is (1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide is CCCN(CC#N)C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide?
The InChIKey is SIORCMWSHMPSHS-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18N2O/c1-2-9-14(10-8-13)12(15)11-6-4-3-5-7-11/h3-4,11H,2,5-7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of (1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide?
(1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide has a molecular weight of 206.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 125145424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).