4-bromooxycarbonyl-2,3-dimethylbenzoic acid

C10H9BrO4 — CID 175647594

IUPAC4-bromooxycarbonyl-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C(=O)OBr)c1C
InChIInChI=1S/C10H9BrO4/c1-5-6(2)8(10(14)15-11)4-3-7(5)9(12)13/h3-4H,1-2H3,(H,12,13)
InChIKeyBVTWBXHPBXBBSW-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.47
Rot. Bonds2

About 4-bromooxycarbonyl-2,3-dimethylbenzoic acid

4-bromooxycarbonyl-2,3-dimethylbenzoic acid (PubChem CID 175647594) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 4-bromooxycarbonyl-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name4-bromooxycarbonyl-2,3-dimethylbenzoic acid
PubChem CID175647594
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name4-bromooxycarbonyl-2,3-dimethylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C(=O)OBr)c1C
InChIInChI=1S/C10H9BrO4/c1-5-6(2)8(10(14)15-11)4-3-7(5)9(12)13/h3-4H,1-2H3,(H,12,13)
InChIKeyBVTWBXHPBXBBSW-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 158313107
2,3-dimethyl-4-sulfooxycarbonylbenzoic acid
CID 87086524
bromo 2-methylbenzoate
CID 67185739
4-[2-(4-carboxy-2,3-dimethylbenzoyl)benzoyl]-2,3-dimethylbenzoic acid
CID 141342382
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
4-bromooxycarbonyl-2-chlorobenzoic acid
CID 174368712
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
3,4-dihydroxy-2-methylbenzoic acid
CID 10442073
4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid
CID 122668907

Frequently Asked Questions

What is the IUPAC name of 4-bromooxycarbonyl-2,3-dimethylbenzoic acid?
The IUPAC name of 4-bromooxycarbonyl-2,3-dimethylbenzoic acid (CID 175647594) is 4-bromooxycarbonyl-2,3-dimethylbenzoic acid.
What is the SMILES notation for 4-bromooxycarbonyl-2,3-dimethylbenzoic acid?
The canonical SMILES for 4-bromooxycarbonyl-2,3-dimethylbenzoic acid is Cc1c(C(=O)O)ccc(C(=O)OBr)c1C.
What is the InChIKey of 4-bromooxycarbonyl-2,3-dimethylbenzoic acid?
The InChIKey is BVTWBXHPBXBBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-5-6(2)8(10(14)15-11)4-3-7(5)9(12)13/h3-4H,1-2H3,(H,12,13).
What are the key properties of 4-bromooxycarbonyl-2,3-dimethylbenzoic acid?
4-bromooxycarbonyl-2,3-dimethylbenzoic acid has a molecular weight of 273.08 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromooxycarbonyl-2,3-dimethylbenzoic acid is sourced from PubChem (CID 175647594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).