N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide

C9H12N2O2 — CID 130606500

IUPACN-(cyanomethyl)-4-oxocyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCC(=O)CC1
InChIInChI=1S/C9H12N2O2/c10-5-6-11-9(13)7-1-3-8(12)4-2-7/h7H,1-4,6H2,(H,11,13)
InChIKeyOJRSEAFJZXVTJY-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.39
Rot. Bonds2

About N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide

N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide (PubChem CID 130606500) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-oxocyclohexane-1-carboxamide
PubChem CID130606500
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC NameN-(cyanomethyl)-4-oxocyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCC(=O)CC1
InChIInChI=1S/C9H12N2O2/c10-5-6-11-9(13)7-1-3-8(12)4-2-7/h7H,1-4,6H2,(H,11,13)
InChIKeyOJRSEAFJZXVTJY-UHFFFAOYSA-N
XLogP0.39
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide (CID 130606500) is N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide is N#CCNC(=O)C1CCC(=O)CC1.
What is the InChIKey of N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide?
The InChIKey is OJRSEAFJZXVTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-5-6-11-9(13)7-1-3-8(12)4-2-7/h7H,1-4,6H2,(H,11,13).
What are the key properties of N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide?
N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide has a molecular weight of 180.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 130606500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).