5-(bromomethyl)-4-methyl-2-nitrobenzoic acid

C9H8BrNO4 — CID 171012186

IUPAC5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])c(C(=O)O)cc1CBr
InChIInChI=1S/C9H8BrNO4/c1-5-2-8(11(14)15)7(9(12)13)3-6(5)4-10/h2-3H,4H2,1H3,(H,12,13)
InChIKeyKXGPKDOAKNWHJZ-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.50
Rot. Bonds3

About 5-(bromomethyl)-4-methyl-2-nitrobenzoic acid

5-(bromomethyl)-4-methyl-2-nitrobenzoic acid (PubChem CID 171012186) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 5-(bromomethyl)-4-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
PubChem CID171012186
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])c(C(=O)O)cc1CBr
InChIInChI=1S/C9H8BrNO4/c1-5-2-8(11(14)15)7(9(12)13)3-6(5)4-10/h2-3H,4H2,1H3,(H,12,13)
InChIKeyKXGPKDOAKNWHJZ-UHFFFAOYSA-N
XLogP2.50
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.50
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

2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
2-(bromomethyl)-4-chloro-6-nitrobenzoic acid
CID 171020777
2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone
CID 170860353
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
CID 171021188
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-methyl-2-nitrobenzoic acid?
The IUPAC name of 5-(bromomethyl)-4-methyl-2-nitrobenzoic acid (CID 171012186) is 5-(bromomethyl)-4-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 5-(bromomethyl)-4-methyl-2-nitrobenzoic acid?
The canonical SMILES for 5-(bromomethyl)-4-methyl-2-nitrobenzoic acid is Cc1cc([N+](=O)[O-])c(C(=O)O)cc1CBr.
What is the InChIKey of 5-(bromomethyl)-4-methyl-2-nitrobenzoic acid?
The InChIKey is KXGPKDOAKNWHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-5-2-8(11(14)15)7(9(12)13)3-6(5)4-10/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 5-(bromomethyl)-4-methyl-2-nitrobenzoic acid?
5-(bromomethyl)-4-methyl-2-nitrobenzoic acid has a molecular weight of 274.07 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 171012186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).