methyl-(4-oxocyclohexyl)carbamic acid

C8H13NO3 — CID 22236346

IUPACmethyl-(4-oxocyclohexyl)carbamic acid
SMILESCN(C(=O)O)C1CCC(=O)CC1
InChIInChI=1S/C8H13NO3/c1-9(8(11)12)6-2-4-7(10)5-3-6/h6H,2-5H2,1H3,(H,11,12)
InChIKeyQVKBPIRQCVUSPF-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.11
Rot. Bonds1

About methyl-(4-oxocyclohexyl)carbamic acid

methyl-(4-oxocyclohexyl)carbamic acid (PubChem CID 22236346) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl-(4-oxocyclohexyl)carbamic acid.

Molecular Properties

Compound Namemethyl-(4-oxocyclohexyl)carbamic acid
PubChem CID22236346
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl-(4-oxocyclohexyl)carbamic acid
SMILESCN(C(=O)O)C1CCC(=O)CC1
InChIInChI=1S/C8H13NO3/c1-9(8(11)12)6-2-4-7(10)5-3-6/h6H,2-5H2,1H3,(H,11,12)
InChIKeyQVKBPIRQCVUSPF-UHFFFAOYSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl-(4-oxocyclohexyl)carbamic acid?
The IUPAC name of methyl-(4-oxocyclohexyl)carbamic acid (CID 22236346) is methyl-(4-oxocyclohexyl)carbamic acid.
What is the SMILES notation for methyl-(4-oxocyclohexyl)carbamic acid?
The canonical SMILES for methyl-(4-oxocyclohexyl)carbamic acid is CN(C(=O)O)C1CCC(=O)CC1.
What is the InChIKey of methyl-(4-oxocyclohexyl)carbamic acid?
The InChIKey is QVKBPIRQCVUSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-9(8(11)12)6-2-4-7(10)5-3-6/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of methyl-(4-oxocyclohexyl)carbamic acid?
methyl-(4-oxocyclohexyl)carbamic acid has a molecular weight of 171.20 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-oxocyclohexyl)carbamic acid is sourced from PubChem (CID 22236346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).