1,2-bis(dibromomethyl)-3-methoxybenzene

C9H8Br4O — CID 14892477

IUPAC1,2-bis(dibromomethyl)-3-methoxybenzene
SMILESCOc1cccc(C(Br)Br)c1C(Br)Br
InChIInChI=1S/C9H8Br4O/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4,8-9H,1H3
InChIKeyQMRWUXINMKQRDW-UHFFFAOYSA-N
MW451.78 g/mol
LogP5.27
Rot. Bonds3

About 1,2-bis(dibromomethyl)-3-methoxybenzene

1,2-bis(dibromomethyl)-3-methoxybenzene (PubChem CID 14892477) has the molecular formula C9H8Br4O and a molecular weight of 451.78 g/mol. Its IUPAC name is 1,2-bis(dibromomethyl)-3-methoxybenzene.

Molecular Properties

Compound Name1,2-bis(dibromomethyl)-3-methoxybenzene
PubChem CID14892477
Molecular FormulaC9H8Br4O
Molecular Weight451.78 g/mol
Exact Mass447.73
IUPAC Name1,2-bis(dibromomethyl)-3-methoxybenzene
SMILESCOc1cccc(C(Br)Br)c1C(Br)Br
InChIInChI=1S/C9H8Br4O/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4,8-9H,1H3
InChIKeyQMRWUXINMKQRDW-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2-bis(dibromomethyl)-3-methoxybenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(dibromomethyl)-3-methoxybenzene?
The IUPAC name of 1,2-bis(dibromomethyl)-3-methoxybenzene (CID 14892477) is 1,2-bis(dibromomethyl)-3-methoxybenzene.
What is the SMILES notation for 1,2-bis(dibromomethyl)-3-methoxybenzene?
The canonical SMILES for 1,2-bis(dibromomethyl)-3-methoxybenzene is COc1cccc(C(Br)Br)c1C(Br)Br.
What is the InChIKey of 1,2-bis(dibromomethyl)-3-methoxybenzene?
The InChIKey is QMRWUXINMKQRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br4O/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4,8-9H,1H3.
What are the key properties of 1,2-bis(dibromomethyl)-3-methoxybenzene?
1,2-bis(dibromomethyl)-3-methoxybenzene has a molecular weight of 451.78 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(dibromomethyl)-3-methoxybenzene is sourced from PubChem (CID 14892477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).