2-bromo-5-methylbenzoic acid;ethane

C10H13BrO2 — CID 142935649

IUPAC2-bromo-5-methylbenzoic acid;ethane
SMILESCC.Cc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C8H7BrO2.C2H6/c1-5-2-3-7(9)6(4-5)8(10)11;1-2/h2-4H,1H3,(H,10,11);1-2H3
InChIKeyQKNHFXCIFXGATK-UHFFFAOYSA-N
MW245.12 g/mol
LogP3.48
Rot. Bonds1

About 2-bromo-5-methylbenzoic acid;ethane

2-bromo-5-methylbenzoic acid;ethane (PubChem CID 142935649) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-bromo-5-methylbenzoic acid;ethane.

Molecular Properties

Compound Name2-bromo-5-methylbenzoic acid;ethane
PubChem CID142935649
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name2-bromo-5-methylbenzoic acid;ethane
SMILESCC.Cc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C8H7BrO2.C2H6/c1-5-2-3-7(9)6(4-5)8(10)11;1-2/h2-4H,1H3,(H,10,11);1-2H3
InChIKeyQKNHFXCIFXGATK-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-4-methylbenzoic acid;ethane
CID 143170535
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
2-bromo-5-[(2-hydroxy-5-methylbenzoyl)amino]benzoic acid
CID 115295861
methyl 2-bromo-5-methylbenzoate
CID 15110996
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
4-[(2-bromo-5-methylbenzoyl)amino]-2-methylbenzoic acid
CID 81110247
1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one
CID 130674056
2-(2-bromophenyl)-5-methylbenzoic acid
CID 115503534
(2-bromo-5-methylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 81110554
5-amino-2-[(2-bromo-5-methylbenzoyl)amino]benzoic acid
CID 81111004
2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid
CID 107791139
3-bromo-2,5-dimethylbenzoic acid
CID 59238245

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylbenzoic acid;ethane?
The IUPAC name of 2-bromo-5-methylbenzoic acid;ethane (CID 142935649) is 2-bromo-5-methylbenzoic acid;ethane.
What is the SMILES notation for 2-bromo-5-methylbenzoic acid;ethane?
The canonical SMILES for 2-bromo-5-methylbenzoic acid;ethane is CC.Cc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-methylbenzoic acid;ethane?
The InChIKey is QKNHFXCIFXGATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2.C2H6/c1-5-2-3-7(9)6(4-5)8(10)11;1-2/h2-4H,1H3,(H,10,11);1-2H3.
What are the key properties of 2-bromo-5-methylbenzoic acid;ethane?
2-bromo-5-methylbenzoic acid;ethane has a molecular weight of 245.12 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylbenzoic acid;ethane is sourced from PubChem (CID 142935649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).