2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid

C15H13NO6 — CID 91679041

IUPAC2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid
SMILESCc1ccc(COc2cc(C(=O)O)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO6/c1-9-2-4-10(5-3-9)8-22-11-6-12(15(18)19)14(17)13(7-11)16(20)21/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeySURSGQJXNKAHKX-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.89
Rot. Bonds5

About 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid

2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid (PubChem CID 91679041) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid
PubChem CID91679041
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid
SMILESCc1ccc(COc2cc(C(=O)O)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO6/c1-9-2-4-10(5-3-9)8-22-11-6-12(15(18)19)14(17)13(7-11)16(20)21/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeySURSGQJXNKAHKX-UHFFFAOYSA-N
XLogP2.89
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic 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

5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
2-[(2-hydroxy-6-azabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl)amino]-3-nitro-5-phenylmethoxybenzoic acid
CID 141031923
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957
2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid
CID 19106206
4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
CID 82152166

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid?
The IUPAC name of 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid (CID 91679041) is 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid?
The canonical SMILES for 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid is Cc1ccc(COc2cc(C(=O)O)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid?
The InChIKey is SURSGQJXNKAHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c1-9-2-4-10(5-3-9)8-22-11-6-12(15(18)19)14(17)13(7-11)16(20)21/h2-7,17H,8H2,1H3,(H,18,19).
What are the key properties of 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid?
2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid has a molecular weight of 303.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(4-methylphenyl)methoxy]-3-nitrobenzoic acid is sourced from PubChem (CID 91679041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).