3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid

C14H10Br2O2 — CID 142745491

IUPAC3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid
SMILESCc1c(Br)ccc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C14H10Br2O2/c1-8-12(16)7-6-11(13(8)14(17)18)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,17,18)
InChIKeyXPQSTPLDGBLNMZ-UHFFFAOYSA-N
MW370.04 g/mol
LogP4.89
Rot. Bonds2

About 3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid

3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid (PubChem CID 142745491) has the molecular formula C14H10Br2O2 and a molecular weight of 370.04 g/mol. Its IUPAC name is 3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid
PubChem CID142745491
Molecular FormulaC14H10Br2O2
Molecular Weight370.04 g/mol
Exact Mass367.90
IUPAC Name3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid
SMILESCc1c(Br)ccc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C14H10Br2O2/c1-8-12(16)7-6-11(13(8)14(17)18)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,17,18)
InChIKeyXPQSTPLDGBLNMZ-UHFFFAOYSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.04
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid?
The IUPAC name of 3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid (CID 142745491) is 3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid is Cc1c(Br)ccc(-c2ccc(Br)cc2)c1C(=O)O.
What is the InChIKey of 3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid?
The InChIKey is XPQSTPLDGBLNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O2/c1-8-12(16)7-6-11(13(8)14(17)18)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,17,18).
What are the key properties of 3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid?
3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid has a molecular weight of 370.04 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-bromophenyl)-2-methylbenzoic acid is sourced from PubChem (CID 142745491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).