2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid

C12H6BrClO4 — CID 70631092

IUPAC2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid
SMILESO=C(OBr)c1c(Cl)cc2ccccc2c1C(=O)O
InChIInChI=1S/C12H6BrClO4/c13-18-12(17)10-8(14)5-6-3-1-2-4-7(6)9(10)11(15)16/h1-5H,(H,15,16)
InChIKeyFKSQEPCWAMORST-UHFFFAOYSA-N
MW329.53 g/mol
LogP3.66
Rot. Bonds2

About 2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid

2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid (PubChem CID 70631092) has the molecular formula C12H6BrClO4 and a molecular weight of 329.53 g/mol. Its IUPAC name is 2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid
PubChem CID70631092
Molecular FormulaC12H6BrClO4
Molecular Weight329.53 g/mol
Exact Mass327.91
IUPAC Name2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid
SMILESO=C(OBr)c1c(Cl)cc2ccccc2c1C(=O)O
InChIInChI=1S/C12H6BrClO4/c13-18-12(17)10-8(14)5-6-3-1-2-4-7(6)9(10)11(15)16/h1-5H,(H,15,16)
InChIKeyFKSQEPCWAMORST-UHFFFAOYSA-N
XLogP3.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-anilino-3-chloronaphthalene-1-carboxylic acid
CID 57143139
1-chloro-3-hydroxynaphthalene-2-carboxylic acid
CID 57137470
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
(1,3-dichloronaphthalen-2-yl)-diphenylphosphorylmethanone
CID 22639250
anthracene-9-carboxylic acid;trichloro(ethyl)silane
CID 87654089
bromo naphthalene-1-carboxylate
CID 68796403
3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid
CID 87528868
10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid
CID 87985720
2,3-dibenzylnaphthalene-1-carboxylic acid
CID 141413353
anthracene-1,9-dicarboxylic acid
CID 13155838
3-amino-2-methylnaphthalene-1-carboxylic acid
CID 154166226
3-bromo-2-chloroquinoline-4-carboxylic acid
CID 97180491

Frequently Asked Questions

What is the IUPAC name of 2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid?
The IUPAC name of 2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid (CID 70631092) is 2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid is O=C(OBr)c1c(Cl)cc2ccccc2c1C(=O)O.
What is the InChIKey of 2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid?
The InChIKey is FKSQEPCWAMORST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClO4/c13-18-12(17)10-8(14)5-6-3-1-2-4-7(6)9(10)11(15)16/h1-5H,(H,15,16).
What are the key properties of 2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid?
2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid has a molecular weight of 329.53 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid is sourced from PubChem (CID 70631092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).