2-bromo-4-methylbenzoic acid;ethane

C10H13BrO2 — CID 143170535

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

About 2-bromo-4-methylbenzoic acid;ethane

2-bromo-4-methylbenzoic acid;ethane (PubChem CID 143170535) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-bromo-4-methylbenzoic acid;ethane.

Molecular Properties

Compound Name2-bromo-4-methylbenzoic acid;ethane
PubChem CID143170535
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name2-bromo-4-methylbenzoic acid;ethane
SMILESCC.Cc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C8H7BrO2.C2H6/c1-5-2-3-6(8(10)11)7(9)4-5;1-2/h2-4H,1H3,(H,10,11);1-2H3
InChIKeyMOMSHAZECCUBPT-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-5-methylbenzoic acid;ethane
CID 142935649
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-bromo-4-(2,4-dimethylphenoxy)benzoic acid
CID 107282422
2,4-dibromobenzoic acid
CID 11896
1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780794
2-bromo-4-(2-chloro-4-methylphenoxy)benzoic acid
CID 107282511
2-bromo-4-(2-chloro-5-methylphenoxy)benzoic acid
CID 107282496
2-bromo-4-(2-fluoro-5-methylphenoxy)benzoic acid
CID 107282560
2-iodo-4-methylbenzoic acid
CID 4285392
2-bromoterephthalic acid;dihydrochloride
CID 175123722
2-carboxy-5-methylphenolate
CID 54675829

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methylbenzoic acid;ethane?
The IUPAC name of 2-bromo-4-methylbenzoic acid;ethane (CID 143170535) is 2-bromo-4-methylbenzoic acid;ethane.
What is the SMILES notation for 2-bromo-4-methylbenzoic acid;ethane?
The canonical SMILES for 2-bromo-4-methylbenzoic acid;ethane is CC.Cc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-methylbenzoic acid;ethane?
The InChIKey is MOMSHAZECCUBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2.C2H6/c1-5-2-3-6(8(10)11)7(9)4-5;1-2/h2-4H,1H3,(H,10,11);1-2H3.
What are the key properties of 2-bromo-4-methylbenzoic acid;ethane?
2-bromo-4-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-4-methylbenzoic acid;ethane is sourced from PubChem (CID 143170535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).