1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid

C14H11BrO4 — CID 174899513

IUPAC1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid
SMILESCc1cccc2c(Br)c(C(=O)O)c(C(=O)O)c(C)c12
InChIInChI=1S/C14H11BrO4/c1-6-4-3-5-8-9(6)7(2)10(13(16)17)11(12(8)15)14(18)19/h3-5H,1-2H3,(H,16,17)(H,18,19)
InChIKeySEIUQGJXKKYZTB-UHFFFAOYSA-N
MW323.14 g/mol
LogP3.62
Rot. Bonds2

About 1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid

1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid (PubChem CID 174899513) has the molecular formula C14H11BrO4 and a molecular weight of 323.14 g/mol. Its IUPAC name is 1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid
PubChem CID174899513
Molecular FormulaC14H11BrO4
Molecular Weight323.14 g/mol
Exact Mass321.98
IUPAC Name1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid
SMILESCc1cccc2c(Br)c(C(=O)O)c(C(=O)O)c(C)c12
InChIInChI=1S/C14H11BrO4/c1-6-4-3-5-8-9(6)7(2)10(13(16)17)11(12(8)15)14(18)19/h3-5H,1-2H3,(H,16,17)(H,18,19)
InChIKeySEIUQGJXKKYZTB-UHFFFAOYSA-N
XLogP3.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid
CID 130295390
1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid
CID 68764858
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
3-bromo-1,4-dimethylindole-2-carboxylic acid
CID 115049841
5-bromo-1-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 123762849
2-(4-bromophenyl)-7-methyl-1-benzofuran-3-carboxylic acid
CID 71266573
1,3,8-trimethyl-2-oxoquinoline-4-carboxylic acid
CID 165484673
5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid
CID 154164768
10-methylanthracene-1,9-dicarboxylic acid
CID 10707846
2-fluoro-6-methylbenzoic acid
CID 13478132
2,3,4-trimethylnaphthalene-1-carboxylic acid
CID 14435026
1,4-dibromo-3,8-dimethylisoquinoline
CID 165441244

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid?
The IUPAC name of 1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid (CID 174899513) is 1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid.
What is the SMILES notation for 1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid?
The canonical SMILES for 1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid is Cc1cccc2c(Br)c(C(=O)O)c(C(=O)O)c(C)c12.
What is the InChIKey of 1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid?
The InChIKey is SEIUQGJXKKYZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4/c1-6-4-3-5-8-9(6)7(2)10(13(16)17)11(12(8)15)14(18)19/h3-5H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid?
1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid has a molecular weight of 323.14 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid is sourced from PubChem (CID 174899513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).