1,3-dibromo-5-tert-butylbenzene

C10H12Br2 — CID 2761170

IUPAC1,3-dibromo-5-tert-butylbenzene
SMILESCC(C)(C)c1cc(Br)cc(Br)c1
InChIInChI=1S/C10H12Br2/c1-10(2,3)7-4-8(11)6-9(12)5-7/h4-6H,1-3H3
InChIKeySSPNOMJZVHXOII-UHFFFAOYSA-N
MW292.01 g/mol
LogP4.51
Rot. Bonds

About 1,3-dibromo-5-tert-butylbenzene

1,3-dibromo-5-tert-butylbenzene (PubChem CID 2761170) has the molecular formula C10H12Br2 and a molecular weight of 292.01 g/mol. Its IUPAC name is 1,3-dibromo-5-tert-butylbenzene.

Molecular Properties

Compound Name1,3-dibromo-5-tert-butylbenzene
PubChem CID2761170
Molecular FormulaC10H12Br2
Molecular Weight292.01 g/mol
Exact Mass289.93
IUPAC Name1,3-dibromo-5-tert-butylbenzene
SMILESCC(C)(C)c1cc(Br)cc(Br)c1
InChIInChI=1S/C10H12Br2/c1-10(2,3)7-4-8(11)6-9(12)5-7/h4-6H,1-3H3
InChIKeySSPNOMJZVHXOII-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.01
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-dibromo-5-tert-butylbenzene 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 1,3-dibromo-5-tert-butylbenzene?
The IUPAC name of 1,3-dibromo-5-tert-butylbenzene (CID 2761170) is 1,3-dibromo-5-tert-butylbenzene.
What is the SMILES notation for 1,3-dibromo-5-tert-butylbenzene?
The canonical SMILES for 1,3-dibromo-5-tert-butylbenzene is CC(C)(C)c1cc(Br)cc(Br)c1.
What is the InChIKey of 1,3-dibromo-5-tert-butylbenzene?
The InChIKey is SSPNOMJZVHXOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2/c1-10(2,3)7-4-8(11)6-9(12)5-7/h4-6H,1-3H3.
What are the key properties of 1,3-dibromo-5-tert-butylbenzene?
1,3-dibromo-5-tert-butylbenzene has a molecular weight of 292.01 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-tert-butylbenzene is sourced from PubChem (CID 2761170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).