(4-oxocyclohexyl) N-aminocarbamate

C7H12N2O3 — CID 174838764

IUPAC(4-oxocyclohexyl) N-aminocarbamate
SMILESNNC(=O)OC1CCC(=O)CC1
InChIInChI=1S/C7H12N2O3/c8-9-7(11)12-6-3-1-5(10)2-4-6/h6H,1-4,8H2,(H,9,11)
InChIKeyWMZSWIYKSFYLEA-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.10
Rot. Bonds1

About (4-oxocyclohexyl) N-aminocarbamate

(4-oxocyclohexyl) N-aminocarbamate (PubChem CID 174838764) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4-oxocyclohexyl) N-aminocarbamate.

Molecular Properties

Compound Name(4-oxocyclohexyl) N-aminocarbamate
PubChem CID174838764
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(4-oxocyclohexyl) N-aminocarbamate
SMILESNNC(=O)OC1CCC(=O)CC1
InChIInChI=1S/C7H12N2O3/c8-9-7(11)12-6-3-1-5(10)2-4-6/h6H,1-4,8H2,(H,9,11)
InChIKeyWMZSWIYKSFYLEA-UHFFFAOYSA-N
XLogP0.10
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxocyclohexyl) N-aminocarbamate?
The IUPAC name of (4-oxocyclohexyl) N-aminocarbamate (CID 174838764) is (4-oxocyclohexyl) N-aminocarbamate.
What is the SMILES notation for (4-oxocyclohexyl) N-aminocarbamate?
The canonical SMILES for (4-oxocyclohexyl) N-aminocarbamate is NNC(=O)OC1CCC(=O)CC1.
What is the InChIKey of (4-oxocyclohexyl) N-aminocarbamate?
The InChIKey is WMZSWIYKSFYLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c8-9-7(11)12-6-3-1-5(10)2-4-6/h6H,1-4,8H2,(H,9,11).
What are the key properties of (4-oxocyclohexyl) N-aminocarbamate?
(4-oxocyclohexyl) N-aminocarbamate has a molecular weight of 172.18 g/mol, XLogP of 0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxocyclohexyl) N-aminocarbamate is sourced from PubChem (CID 174838764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).