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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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).