(3-ethenyl-5-oxocyclohexyl) carbamate

C9H13NO3 — CID 175367132

IUPAC(3-ethenyl-5-oxocyclohexyl) carbamate
SMILESC=CC1CC(=O)CC(OC(N)=O)C1
InChIInChI=1S/C9H13NO3/c1-2-6-3-7(11)5-8(4-6)13-9(10)12/h2,6,8H,1,3-5H2,(H2,10,12)
InChIKeyWDFMDRTZMHSCBG-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.01
Rot. Bonds2

About (3-ethenyl-5-oxocyclohexyl) carbamate

(3-ethenyl-5-oxocyclohexyl) carbamate (PubChem CID 175367132) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3-ethenyl-5-oxocyclohexyl) carbamate.

Molecular Properties

Compound Name(3-ethenyl-5-oxocyclohexyl) carbamate
PubChem CID175367132
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(3-ethenyl-5-oxocyclohexyl) carbamate
SMILESC=CC1CC(=O)CC(OC(N)=O)C1
InChIInChI=1S/C9H13NO3/c1-2-6-3-7(11)5-8(4-6)13-9(10)12/h2,6,8H,1,3-5H2,(H2,10,12)
InChIKeyWDFMDRTZMHSCBG-UHFFFAOYSA-N
XLogP1.01
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-5-oxocyclohexyl) carbamate?
The IUPAC name of (3-ethenyl-5-oxocyclohexyl) carbamate (CID 175367132) is (3-ethenyl-5-oxocyclohexyl) carbamate.
What is the SMILES notation for (3-ethenyl-5-oxocyclohexyl) carbamate?
The canonical SMILES for (3-ethenyl-5-oxocyclohexyl) carbamate is C=CC1CC(=O)CC(OC(N)=O)C1.
What is the InChIKey of (3-ethenyl-5-oxocyclohexyl) carbamate?
The InChIKey is WDFMDRTZMHSCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-6-3-7(11)5-8(4-6)13-9(10)12/h2,6,8H,1,3-5H2,(H2,10,12).
What are the key properties of (3-ethenyl-5-oxocyclohexyl) carbamate?
(3-ethenyl-5-oxocyclohexyl) carbamate has a molecular weight of 183.21 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-5-oxocyclohexyl) carbamate is sourced from PubChem (CID 175367132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).