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

C12H16BrNO4 — CID 100965499

IUPACethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate
SMILESCCOC(=O)NCCC1(OC)C=CC(=O)C(Br)=C1
InChIInChI=1S/C12H16BrNO4/c1-3-18-11(16)14-7-6-12(17-2)5-4-10(15)9(13)8-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyFTQWXZFWYJHBPE-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.93
Rot. Bonds5

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

ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate (PubChem CID 100965499) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate
PubChem CID100965499
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Nameethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate
SMILESCCOC(=O)NCCC1(OC)C=CC(=O)C(Br)=C1
InChIInChI=1S/C12H16BrNO4/c1-3-18-11(16)14-7-6-12(17-2)5-4-10(15)9(13)8-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,16)
InChIKeyFTQWXZFWYJHBPE-UHFFFAOYSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate?
The IUPAC name of ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate (CID 100965499) is ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate is CCOC(=O)NCCC1(OC)C=CC(=O)C(Br)=C1.
What is the InChIKey of ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate?
The InChIKey is FTQWXZFWYJHBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-3-18-11(16)14-7-6-12(17-2)5-4-10(15)9(13)8-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,16).
What are the key properties of ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate?
ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate has a molecular weight of 318.17 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate is sourced from PubChem (CID 100965499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).