2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid

C15H13NO5 — CID 53226249

IUPAC2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid
SMILESCOc1ccc(C)cc1-c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C15H13NO5/c1-9-3-6-14(21-2)13(7-9)12-8-10(16(19)20)4-5-11(12)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyNCFQLHMWJGYPNY-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.28
Rot. Bonds4

About 2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid

2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid (PubChem CID 53226249) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid
PubChem CID53226249
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid
SMILESCOc1ccc(C)cc1-c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C15H13NO5/c1-9-3-6-14(21-2)13(7-9)12-8-10(16(19)20)4-5-11(12)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyNCFQLHMWJGYPNY-UHFFFAOYSA-N
XLogP3.28
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethylphenyl)-4-nitrobenzoic acid
CID 53225236
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid
CID 82039510
2-(2-chloro-5-methoxyphenyl)-4-nitrobenzoic acid
CID 53227505
2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid
CID 44721649
2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid
CID 64855000
2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
CID 63991598
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
4-methoxy-3-nitrophthalic acid
CID 22663212
2-methoxy-4-nitrobenzoate
CID 6995516
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
N-(2-methoxy-5-nitrophenyl)-2,5-dimethylbenzamide
CID 92556710

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid (CID 53226249) is 2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid is COc1ccc(C)cc1-c1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid?
The InChIKey is NCFQLHMWJGYPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9-3-6-14(21-2)13(7-9)12-8-10(16(19)20)4-5-11(12)15(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid?
2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid has a molecular weight of 287.27 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid is sourced from PubChem (CID 53226249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).