(4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone

C8H7BrO2 — CID 87363576

IUPAC(4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone
SMILESCOC1=CC(=C=O)CC=C1Br
InChIInChI=1S/C8H7BrO2/c1-11-8-4-6(5-10)2-3-7(8)9/h3-4H,2H2,1H3
InChIKeyAKUPYCWOUZNZAO-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.96
Rot. Bonds1

About (4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone

(4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone (PubChem CID 87363576) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is (4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone.

Molecular Properties

Compound Name(4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone
PubChem CID87363576
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name(4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone
SMILESCOC1=CC(=C=O)CC=C1Br
InChIInChI=1S/C8H7BrO2/c1-11-8-4-6(5-10)2-3-7(8)9/h3-4H,2H2,1H3
InChIKeyAKUPYCWOUZNZAO-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone?
The IUPAC name of (4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone (CID 87363576) is (4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone.
What is the SMILES notation for (4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone?
The canonical SMILES for (4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone is COC1=CC(=C=O)CC=C1Br.
What is the InChIKey of (4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone?
The InChIKey is AKUPYCWOUZNZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-11-8-4-6(5-10)2-3-7(8)9/h3-4H,2H2,1H3.
What are the key properties of (4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone?
(4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone has a molecular weight of 215.05 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methoxycyclohexa-2,4-dien-1-ylidene)methanone is sourced from PubChem (CID 87363576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).