2-(2,5-dimethylphenyl)-4-nitrobenzoic acid

C15H13NO4 — CID 53225236

IUPAC2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
SMILESCc1ccc(C)c(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1
InChIInChI=1S/C15H13NO4/c1-9-3-4-10(2)13(7-9)14-8-11(16(19)20)5-6-12(14)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyBSTVTRSWMRHHNT-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.58
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-4-nitrobenzoic acid

2-(2,5-dimethylphenyl)-4-nitrobenzoic acid (PubChem CID 53225236) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
PubChem CID53225236
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
SMILESCc1ccc(C)c(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1
InChIInChI=1S/C15H13NO4/c1-9-3-4-10(2)13(7-9)14-8-11(16(19)20)5-6-12(14)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyBSTVTRSWMRHHNT-UHFFFAOYSA-N
XLogP3.58
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.58
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

2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid
CID 53226249
2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid
CID 53225568
4-amino-2-(2,5-dimethylphenyl)benzoic acid
CID 82292983
5-(2,5-dimethylphenyl)-2,4-dimethylbenzoic acid
CID 107515552
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid
CID 53225331
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
CID 63991598
2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid
CID 64855000

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(2,5-dimethylphenyl)-4-nitrobenzoic acid (CID 53225236) is 2-(2,5-dimethylphenyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(2,5-dimethylphenyl)-4-nitrobenzoic acid is Cc1ccc(C)c(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-4-nitrobenzoic acid?
The InChIKey is BSTVTRSWMRHHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-9-3-4-10(2)13(7-9)14-8-11(16(19)20)5-6-12(14)15(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 2-(2,5-dimethylphenyl)-4-nitrobenzoic acid?
2-(2,5-dimethylphenyl)-4-nitrobenzoic acid has a molecular weight of 271.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-4-nitrobenzoic acid is sourced from PubChem (CID 53225236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).