4-bromooxycarbonyl-2-chlorobenzoic acid

C8H4BrClO4 — CID 174368712

IUPAC4-bromooxycarbonyl-2-chlorobenzoic acid
SMILESO=C(OBr)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C8H4BrClO4/c9-14-8(13)4-1-2-5(7(11)12)6(10)3-4/h1-3H,(H,11,12)
InChIKeySQHOSCNFQNQDOJ-UHFFFAOYSA-N
MW279.47 g/mol
LogP2.50
Rot. Bonds2

About 4-bromooxycarbonyl-2-chlorobenzoic acid

4-bromooxycarbonyl-2-chlorobenzoic acid (PubChem CID 174368712) has the molecular formula C8H4BrClO4 and a molecular weight of 279.47 g/mol. Its IUPAC name is 4-bromooxycarbonyl-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-bromooxycarbonyl-2-chlorobenzoic acid
PubChem CID174368712
Molecular FormulaC8H4BrClO4
Molecular Weight279.47 g/mol
Exact Mass277.90
IUPAC Name4-bromooxycarbonyl-2-chlorobenzoic acid
SMILESO=C(OBr)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C8H4BrClO4/c9-14-8(13)4-1-2-5(7(11)12)6(10)3-4/h1-3H,(H,11,12)
InChIKeySQHOSCNFQNQDOJ-UHFFFAOYSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(dimethylcarbamoyl)benzoic acid
CID 66878016
4-[(4-carboxy-3-chlorophenyl)diazenyl]-2-chlorobenzoic acid
CID 21276031
methyl 4-carbamoyl-3-chlorobenzoate
CID 171338558
4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid
CID 175425724
methyl 4-(2-bromopropanoyl)-3-chlorobenzoate
CID 134648606
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
4-bromooxycarbonyl-2,3-dimethylbenzoic acid
CID 175647594
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
CID 166085292
CID 166085292
2-chloro-4-phenylbenzoic acid
CID 21487426
4-amino-2-chlorobenzoic acid;carbamic acid
CID 67980253

Frequently Asked Questions

What is the IUPAC name of 4-bromooxycarbonyl-2-chlorobenzoic acid?
The IUPAC name of 4-bromooxycarbonyl-2-chlorobenzoic acid (CID 174368712) is 4-bromooxycarbonyl-2-chlorobenzoic acid.
What is the SMILES notation for 4-bromooxycarbonyl-2-chlorobenzoic acid?
The canonical SMILES for 4-bromooxycarbonyl-2-chlorobenzoic acid is O=C(OBr)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-bromooxycarbonyl-2-chlorobenzoic acid?
The InChIKey is SQHOSCNFQNQDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClO4/c9-14-8(13)4-1-2-5(7(11)12)6(10)3-4/h1-3H,(H,11,12).
What are the key properties of 4-bromooxycarbonyl-2-chlorobenzoic acid?
4-bromooxycarbonyl-2-chlorobenzoic acid has a molecular weight of 279.47 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromooxycarbonyl-2-chlorobenzoic acid is sourced from PubChem (CID 174368712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).