(1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone

C13H10Br2O — CID 151583595

IUPAC(1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(Br)C=CC(Br)=CC1
InChIInChI=1S/C13H10Br2O/c14-11-6-8-13(15,9-7-11)12(16)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyQGZWEKOEFPONAG-UHFFFAOYSA-N
MW342.03 g/mol
LogP4.24
Rot. Bonds2

About (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone

(1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone (PubChem CID 151583595) has the molecular formula C13H10Br2O and a molecular weight of 342.03 g/mol. Its IUPAC name is (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone
PubChem CID151583595
Molecular FormulaC13H10Br2O
Molecular Weight342.03 g/mol
Exact Mass339.91
IUPAC Name(1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(Br)C=CC(Br)=CC1
InChIInChI=1S/C13H10Br2O/c14-11-6-8-13(15,9-7-11)12(16)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyQGZWEKOEFPONAG-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.03
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-bromo-4-iodocyclohexa-2,4-dien-1-yl)-(4-ethylphenyl)methanone
CID 67441413
(5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174700764
(1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 19864016
(2-bromo-2-adamantyl)-phenylmethanone
CID 10245377
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone
CID 70965961
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
phenyl-(2-phenylaziridin-2-yl)methanone
CID 141297159
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183

Frequently Asked Questions

What is the IUPAC name of (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The IUPAC name of (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone (CID 151583595) is (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The canonical SMILES for (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone is O=C(c1ccccc1)C1(Br)C=CC(Br)=CC1.
What is the InChIKey of (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The InChIKey is QGZWEKOEFPONAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2O/c14-11-6-8-13(15,9-7-11)12(16)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone?
(1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone has a molecular weight of 342.03 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 151583595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).