5-bromo-2-chloro-3-nitrobenzoic acid

C7H3BrClNO4 — CID 22403367

IUPAC5-bromo-2-chloro-3-nitrobenzoic acid
SMILESO=C(O)c1cc(Br)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H3BrClNO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
InChIKeyBLINULPTLDKOLO-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.71
Rot. Bonds2

About 5-bromo-2-chloro-3-nitrobenzoic acid

5-bromo-2-chloro-3-nitrobenzoic acid (PubChem CID 22403367) has the molecular formula C7H3BrClNO4 and a molecular weight of 280.46 g/mol. Its IUPAC name is 5-bromo-2-chloro-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-bromo-2-chloro-3-nitrobenzoic acid
PubChem CID22403367
Molecular FormulaC7H3BrClNO4
Molecular Weight280.46 g/mol
Exact Mass278.89
IUPAC Name5-bromo-2-chloro-3-nitrobenzoic acid
SMILESO=C(O)c1cc(Br)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H3BrClNO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
InChIKeyBLINULPTLDKOLO-UHFFFAOYSA-N
XLogP2.71
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
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5-bromo-2-chloro-3-ethylbenzoic acid
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CID 163407322
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970
1-(2,5-dichloro-3-nitrophenyl)ethanone
CID 10036984
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1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid
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3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
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2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-3-nitrobenzoic acid?
The IUPAC name of 5-bromo-2-chloro-3-nitrobenzoic acid (CID 22403367) is 5-bromo-2-chloro-3-nitrobenzoic acid.
What is the SMILES notation for 5-bromo-2-chloro-3-nitrobenzoic acid?
The canonical SMILES for 5-bromo-2-chloro-3-nitrobenzoic acid is O=C(O)c1cc(Br)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 5-bromo-2-chloro-3-nitrobenzoic acid?
The InChIKey is BLINULPTLDKOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12).
What are the key properties of 5-bromo-2-chloro-3-nitrobenzoic acid?
5-bromo-2-chloro-3-nitrobenzoic acid has a molecular weight of 280.46 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-3-nitrobenzoic acid is sourced from PubChem (CID 22403367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).