2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene

C16H14Br2O4 — CID 167562654

IUPAC2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
SMILESCc1cccc(C)c1Br.O=C(O)c1cccc(C(=O)O)c1Br
InChIInChI=1S/C8H5BrO4.C8H9Br/c9-6-4(7(10)11)2-1-3-5(6)8(12)13;1-6-4-3-5-7(2)8(6)9/h1-3H,(H,10,11)(H,12,13);3-5H,1-2H3
InChIKeyDWCXKWUZOJAWLH-UHFFFAOYSA-N
MW430.09 g/mol
LogP4.91
Rot. Bonds2

About 2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene

2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene (PubChem CID 167562654) has the molecular formula C16H14Br2O4 and a molecular weight of 430.09 g/mol. Its IUPAC name is 2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
PubChem CID167562654
Molecular FormulaC16H14Br2O4
Molecular Weight430.09 g/mol
Exact Mass427.93
IUPAC Name2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
SMILESCc1cccc(C)c1Br.O=C(O)c1cccc(C(=O)O)c1Br
InChIInChI=1S/C8H5BrO4.C8H9Br/c9-6-4(7(10)11)2-1-3-5(6)8(12)13;1-6-4-3-5-7(2)8(6)9/h1-3H,(H,10,11)(H,12,13);3-5H,1-2H3
InChIKeyDWCXKWUZOJAWLH-UHFFFAOYSA-N
XLogP4.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.09
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 58572622
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
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CID 20520739
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
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CID 131089589
iron;2-methylbenzoic acid
CID 174483135
bis(2-methylbenzoic acid);hydrate
CID 69398343
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
2-acetyl-3-methylbenzoic acid
CID 23423450
2-amino-3-methylbenzoic acid;azane
CID 69400013
amino 2-bromo-3-methylbenzoate
CID 174814289

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene?
The IUPAC name of 2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene (CID 167562654) is 2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene?
The canonical SMILES for 2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene is Cc1cccc(C)c1Br.O=C(O)c1cccc(C(=O)O)c1Br.
What is the InChIKey of 2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene?
The InChIKey is DWCXKWUZOJAWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO4.C8H9Br/c9-6-4(7(10)11)2-1-3-5(6)8(12)13;1-6-4-3-5-7(2)8(6)9/h1-3H,(H,10,11)(H,12,13);3-5H,1-2H3.
What are the key properties of 2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene?
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene has a molecular weight of 430.09 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene is sourced from PubChem (CID 167562654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).