4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid

C15H13NO5 — CID 82039510

IUPAC4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-9-3-5-13(16(19)20)11(7-9)12-8-10(15(17)18)4-6-14(12)21-2/h3-8H,1-2H3,(H,17,18)
InChIKeyZHHILDUIPWQRHF-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.28
Rot. Bonds4

About 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid

4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid (PubChem CID 82039510) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid
PubChem CID82039510
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO5/c1-9-3-5-13(16(19)20)11(7-9)12-8-10(15(17)18)4-6-14(12)21-2/h3-8H,1-2H3,(H,17,18)
InChIKeyZHHILDUIPWQRHF-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'}

Analyze 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-3-(2-nitrophenyl)benzoic acid
CID 82039203
4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
CID 82772402
2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid
CID 53226249
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
3-(2,3-difluoro-4-methylphenyl)-4-methoxybenzoic acid
CID 107513998
[4-(2-methoxy-4-methylphenoxy)-3-nitrophenyl]-phenylmethanone
CID 9112236
benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid
CID 174479588
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid?
The IUPAC name of 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid (CID 82039510) is 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid?
The canonical SMILES for 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid is COc1ccc(C(=O)O)cc1-c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid?
The InChIKey is ZHHILDUIPWQRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9-3-5-13(16(19)20)11(7-9)12-8-10(15(17)18)4-6-14(12)21-2/h3-8H,1-2H3,(H,17,18).
What are the key properties of 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid?
4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic 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 4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid is sourced from PubChem (CID 82039510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).