2-(bromomethyl)-4-chloro-6-nitrobenzoic acid

C8H5BrClNO4 — CID 171020777

IUPAC2-(bromomethyl)-4-chloro-6-nitrobenzoic acid
SMILESO=C(O)c1c(CBr)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrClNO4/c9-3-4-1-5(10)2-6(11(14)15)7(4)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyISUMDOUQOKACEE-UHFFFAOYSA-N
MW294.49 g/mol
LogP2.84
Rot. Bonds3

About 2-(bromomethyl)-4-chloro-6-nitrobenzoic acid

2-(bromomethyl)-4-chloro-6-nitrobenzoic acid (PubChem CID 171020777) has the molecular formula C8H5BrClNO4 and a molecular weight of 294.49 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-6-nitrobenzoic acid
PubChem CID171020777
Molecular FormulaC8H5BrClNO4
Molecular Weight294.49 g/mol
Exact Mass292.91
IUPAC Name2-(bromomethyl)-4-chloro-6-nitrobenzoic acid
SMILESO=C(O)c1c(CBr)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrClNO4/c9-3-4-1-5(10)2-6(11(14)15)7(4)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyISUMDOUQOKACEE-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

1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
CID 130779304
2,4,6-trinitrobenzoic acid
CID 8518
3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid
CID 171025020
2,3-dichloro-4-methyl-6-nitrobenzoic acid
CID 87869855
3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
CID 171021188
5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
CID 171012186
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
azane;2,4,6-trinitrobenzoic acid
CID 173315139
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-6-nitrobenzoic acid?
The IUPAC name of 2-(bromomethyl)-4-chloro-6-nitrobenzoic acid (CID 171020777) is 2-(bromomethyl)-4-chloro-6-nitrobenzoic acid.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-6-nitrobenzoic acid?
The canonical SMILES for 2-(bromomethyl)-4-chloro-6-nitrobenzoic acid is O=C(O)c1c(CBr)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(bromomethyl)-4-chloro-6-nitrobenzoic acid?
The InChIKey is ISUMDOUQOKACEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO4/c9-3-4-1-5(10)2-6(11(14)15)7(4)8(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 2-(bromomethyl)-4-chloro-6-nitrobenzoic acid?
2-(bromomethyl)-4-chloro-6-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 2-(bromomethyl)-4-chloro-6-nitrobenzoic acid is sourced from PubChem (CID 171020777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).