5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid

C15H13NO5 — CID 62516355

IUPAC5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
SMILESCc1ccc([N+](=O)[O-])c(Oc2ccc(C)cc2C(=O)O)c1
InChIInChI=1S/C15H13NO5/c1-9-4-6-13(11(7-9)15(17)18)21-14-8-10(2)3-5-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)
InChIKeyAHRNQUOEOGBTHZ-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.70
Rot. Bonds4

About 5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid

5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid (PubChem CID 62516355) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
PubChem CID62516355
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
SMILESCc1ccc([N+](=O)[O-])c(Oc2ccc(C)cc2C(=O)O)c1
InChIInChI=1S/C15H13NO5/c1-9-4-6-13(11(7-9)15(17)18)21-14-8-10(2)3-5-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)
InChIKeyAHRNQUOEOGBTHZ-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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

4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid
CID 114888655
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
2-(2-bromophenoxy)-4-methyl-1-nitrobenzene
CID 75356396
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
2-bromo-6-methyl-3-(5-methyl-2-nitrophenoxy)pyridine
CID 133476936
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
3-(5-methyl-2-nitrophenoxy)-2-nitroaniline
CID 80879136

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid?
The IUPAC name of 5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid (CID 62516355) is 5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid is Cc1ccc([N+](=O)[O-])c(Oc2ccc(C)cc2C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid?
The InChIKey is AHRNQUOEOGBTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9-4-6-13(11(7-9)15(17)18)21-14-8-10(2)3-5-12(14)16(19)20/h3-8H,1-2H3,(H,17,18).
What are the key properties of 5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid?
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid has a molecular weight of 287.27 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 62516355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).