[4-(4-oxocyclohexen-1-yl)phenyl] carbamate

C13H13NO3 — CID 162263206

IUPAC[4-(4-oxocyclohexen-1-yl)phenyl] carbamate
SMILESNC(=O)Oc1ccc(C2=CCC(=O)CC2)cc1
InChIInChI=1S/C13H13NO3/c14-13(16)17-12-7-3-10(4-8-12)9-1-5-11(15)6-2-9/h1,3-4,7-8H,2,5-6H2,(H2,14,16)
InChIKeyLGVYKWGLAIEDIY-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.28
Rot. Bonds2

About [4-(4-oxocyclohexen-1-yl)phenyl] carbamate

[4-(4-oxocyclohexen-1-yl)phenyl] carbamate (PubChem CID 162263206) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is [4-(4-oxocyclohexen-1-yl)phenyl] carbamate.

Molecular Properties

Compound Name[4-(4-oxocyclohexen-1-yl)phenyl] carbamate
PubChem CID162263206
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name[4-(4-oxocyclohexen-1-yl)phenyl] carbamate
SMILESNC(=O)Oc1ccc(C2=CCC(=O)CC2)cc1
InChIInChI=1S/C13H13NO3/c14-13(16)17-12-7-3-10(4-8-12)9-1-5-11(15)6-2-9/h1,3-4,7-8H,2,5-6H2,(H2,14,16)
InChIKeyLGVYKWGLAIEDIY-UHFFFAOYSA-N
XLogP2.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(4-methoxy-2-methylphenyl)cyclohex-3-en-1-one
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(4-propan-2-ylphenyl) carbamate
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(4-acetylphenyl) carbamate;ethane
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(4-ethylphenyl) carbamate
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2-(4-carbamoyloxyphenyl)acetic acid
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[4-(3-amino-1,2-oxazol-5-yl)phenyl] carbamate
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[4-(methylcarbamoyl)phenyl] carbamate
CID 20789580
[4-(2-chloroacetyl)phenyl] carbamate
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Frequently Asked Questions

What is the IUPAC name of [4-(4-oxocyclohexen-1-yl)phenyl] carbamate?
The IUPAC name of [4-(4-oxocyclohexen-1-yl)phenyl] carbamate (CID 162263206) is [4-(4-oxocyclohexen-1-yl)phenyl] carbamate.
What is the SMILES notation for [4-(4-oxocyclohexen-1-yl)phenyl] carbamate?
The canonical SMILES for [4-(4-oxocyclohexen-1-yl)phenyl] carbamate is NC(=O)Oc1ccc(C2=CCC(=O)CC2)cc1.
What is the InChIKey of [4-(4-oxocyclohexen-1-yl)phenyl] carbamate?
The InChIKey is LGVYKWGLAIEDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c14-13(16)17-12-7-3-10(4-8-12)9-1-5-11(15)6-2-9/h1,3-4,7-8H,2,5-6H2,(H2,14,16).
What are the key properties of [4-(4-oxocyclohexen-1-yl)phenyl] carbamate?
[4-(4-oxocyclohexen-1-yl)phenyl] carbamate has a molecular weight of 231.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oxocyclohexen-1-yl)phenyl] carbamate is sourced from PubChem (CID 162263206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).