3-(bromomethyl)-2-chloro-5-nitrobenzoic acid

C8H5BrClNO4 — CID 171021188

IUPAC3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(CBr)c1Cl
InChIInChI=1S/C8H5BrClNO4/c9-3-4-1-5(11(14)15)2-6(7(4)10)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyAWCVUFWOMGXXPH-UHFFFAOYSA-N
MW294.49 g/mol
LogP2.84
Rot. Bonds3

About 3-(bromomethyl)-2-chloro-5-nitrobenzoic acid

3-(bromomethyl)-2-chloro-5-nitrobenzoic acid (PubChem CID 171021188) has the molecular formula C8H5BrClNO4 and a molecular weight of 294.49 g/mol. Its IUPAC name is 3-(bromomethyl)-2-chloro-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
PubChem CID171021188
Molecular FormulaC8H5BrClNO4
Molecular Weight294.49 g/mol
Exact Mass292.91
IUPAC Name3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(CBr)c1Cl
InChIInChI=1S/C8H5BrClNO4/c9-3-4-1-5(11(14)15)2-6(7(4)10)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyAWCVUFWOMGXXPH-UHFFFAOYSA-N
XLogP2.84
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid
CID 171010724
2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid
CID 171005265
CID 161054765
CID 161054765
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
2-(2-chloro-3-methyl-5-nitrophenyl)acetic acid
CID 119024466
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-chloro-5-nitrobenzoic acid?
The IUPAC name of 3-(bromomethyl)-2-chloro-5-nitrobenzoic acid (CID 171021188) is 3-(bromomethyl)-2-chloro-5-nitrobenzoic acid.
What is the SMILES notation for 3-(bromomethyl)-2-chloro-5-nitrobenzoic acid?
The canonical SMILES for 3-(bromomethyl)-2-chloro-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(CBr)c1Cl.
What is the InChIKey of 3-(bromomethyl)-2-chloro-5-nitrobenzoic acid?
The InChIKey is AWCVUFWOMGXXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO4/c9-3-4-1-5(11(14)15)2-6(7(4)10)8(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 3-(bromomethyl)-2-chloro-5-nitrobenzoic acid?
3-(bromomethyl)-2-chloro-5-nitrobenzoic acid has a molecular weight of 294.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-chloro-5-nitrobenzoic acid is sourced from PubChem (CID 171021188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).