2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid

C12H6BrClO4 — CID 70631094

IUPAC2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid
SMILESO=C(O)c1cccc2cc(Cl)c(Br)c(C(=O)O)c12
InChIInChI=1S/C12H6BrClO4/c13-10-7(14)4-5-2-1-3-6(11(15)16)8(5)9(10)12(17)18/h1-4H,(H,15,16)(H,17,18)
InChIKeyMGLFOJPSLDKEKJ-UHFFFAOYSA-N
MW329.53 g/mol
LogP3.65
Rot. Bonds2

About 2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid

2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid (PubChem CID 70631094) has the molecular formula C12H6BrClO4 and a molecular weight of 329.53 g/mol. Its IUPAC name is 2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid
PubChem CID70631094
Molecular FormulaC12H6BrClO4
Molecular Weight329.53 g/mol
Exact Mass327.91
IUPAC Name2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid
SMILESO=C(O)c1cccc2cc(Cl)c(Br)c(C(=O)O)c12
InChIInChI=1S/C12H6BrClO4/c13-10-7(14)4-5-2-1-3-6(11(15)16)8(5)9(10)12(17)18/h1-4H,(H,15,16)(H,17,18)
InChIKeyMGLFOJPSLDKEKJ-UHFFFAOYSA-N
XLogP3.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

anthracene-1,9-dicarboxylic acid
CID 13155838
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
2-hydroxynaphthalene-1,8-dicarboxylic acid
CID 19938987
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
naphthalene-1,2,4,8-tetracarboxylic acid
CID 21270256
7,8-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 71430737
8-bromo-5-chloronaphthalene-1-carboxylic acid
CID 170119211
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
3-chloronaphthalene-2-carboxylic acid;hydrochloride
CID 69376423
3-chlorophthalic acid;phthalic acid
CID 174649164
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160
naphthalene;phthalic acid
CID 158069637

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid?
The IUPAC name of 2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid (CID 70631094) is 2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid is O=C(O)c1cccc2cc(Cl)c(Br)c(C(=O)O)c12.
What is the InChIKey of 2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid?
The InChIKey is MGLFOJPSLDKEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClO4/c13-10-7(14)4-5-2-1-3-6(11(15)16)8(5)9(10)12(17)18/h1-4H,(H,15,16)(H,17,18).
What are the key properties of 2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid?
2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid has a molecular weight of 329.53 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloronaphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 70631094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).