1-bromo-3,4-dichloro-2,5,6-trimethylbenzene

C9H9BrCl2 — CID 13202029

IUPAC1-bromo-3,4-dichloro-2,5,6-trimethylbenzene
SMILESCc1c(C)c(Br)c(C)c(Cl)c1Cl
InChIInChI=1S/C9H9BrCl2/c1-4-5(2)8(11)9(12)6(3)7(4)10/h1-3H3
InChIKeyCGQDENREQIHHJX-UHFFFAOYSA-N
MW267.98 g/mol
LogP4.68
Rot. Bonds

About 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene

1-bromo-3,4-dichloro-2,5,6-trimethylbenzene (PubChem CID 13202029) has the molecular formula C9H9BrCl2 and a molecular weight of 267.98 g/mol. Its IUPAC name is 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene.

Molecular Properties

Compound Name1-bromo-3,4-dichloro-2,5,6-trimethylbenzene
PubChem CID13202029
Molecular FormulaC9H9BrCl2
Molecular Weight267.98 g/mol
Exact Mass265.93
IUPAC Name1-bromo-3,4-dichloro-2,5,6-trimethylbenzene
SMILESCc1c(C)c(Br)c(C)c(Cl)c1Cl
InChIInChI=1S/C9H9BrCl2/c1-4-5(2)8(11)9(12)6(3)7(4)10/h1-3H3
InChIKeyCGQDENREQIHHJX-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.98
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene 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

1,2-dibromo-4,5-dichloro-3,6-dimethylbenzene
CID 3631184
1,2,3,4-tetrachloro-5,6-dimethylbenzene;dihydrochloride
CID 172812732
3-bromo-2,4-dichloro-5,6-dimethylpyridine
CID 169250788
3,4,5-tribromo-2-chloro-6-methylphenol
CID 3019825
1-chloro-2,3,5,6-tetramethyl-4-(2,3,4,5,6-pentamethylphenyl)benzene
CID 54008423
4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid
CID 141171161
1,4-dibromo-2-chloro-3-methylbenzene
CID 44891208
3-bromo-5-chloro-2,4-dimethylaniline
CID 84797130
4-bromo-5-chloro-6-methylpyridine-3-carboxylic acid
CID 71757352
CID 157312110
CID 157312110
CID 154243878
CID 154243878
1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene
CID 164664880

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene?
The IUPAC name of 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene (CID 13202029) is 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene.
What is the SMILES notation for 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene?
The canonical SMILES for 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene is Cc1c(C)c(Br)c(C)c(Cl)c1Cl.
What is the InChIKey of 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene?
The InChIKey is CGQDENREQIHHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2/c1-4-5(2)8(11)9(12)6(3)7(4)10/h1-3H3.
What are the key properties of 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene?
1-bromo-3,4-dichloro-2,5,6-trimethylbenzene has a molecular weight of 267.98 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,4-dichloro-2,5,6-trimethylbenzene is sourced from PubChem (CID 13202029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).