methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate

C11H15NO4 — CID 101129846

IUPACmethyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate
SMILESCOC(=O)NCCC1=CC(OC)C(=O)C=C1
InChIInChI=1S/C11H15NO4/c1-15-10-7-8(3-4-9(10)13)5-6-12-11(14)16-2/h3-4,7,10H,5-6H2,1-2H3,(H,12,14)
InChIKeyDSRKHJKFZVXWEN-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.81
Rot. Bonds4

About methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate

methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate (PubChem CID 101129846) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate
PubChem CID101129846
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate
SMILESCOC(=O)NCCC1=CC(OC)C(=O)C=C1
InChIInChI=1S/C11H15NO4/c1-15-10-7-8(3-4-9(10)13)5-6-12-11(14)16-2/h3-4,7,10H,5-6H2,1-2H3,(H,12,14)
InChIKeyDSRKHJKFZVXWEN-UHFFFAOYSA-N
XLogP0.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate
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methyl N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
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methyl N-(methoxymethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate?
The IUPAC name of methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate (CID 101129846) is methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate is COC(=O)NCCC1=CC(OC)C(=O)C=C1.
What is the InChIKey of methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate?
The InChIKey is DSRKHJKFZVXWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-15-10-7-8(3-4-9(10)13)5-6-12-11(14)16-2/h3-4,7,10H,5-6H2,1-2H3,(H,12,14).
What are the key properties of methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate?
methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate has a molecular weight of 225.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(3-methoxy-4-oxocyclohexa-1,5-dien-1-yl)ethyl]carbamate is sourced from PubChem (CID 101129846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).