4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid

C15H13NO5 — CID 61395720

IUPAC4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO5/c1-9-4-6-13(12(7-9)16(19)20)21-14-8-10(2)3-5-11(14)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyGRXZAJCYLJQGDR-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.70
Rot. Bonds4

About 4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid

4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid (PubChem CID 61395720) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
PubChem CID61395720
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO5/c1-9-4-6-13(12(7-9)16(19)20)21-14-8-10(2)3-5-11(14)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyGRXZAJCYLJQGDR-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-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
2-(4-methyl-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 45437625
2-(2-fluoro-5-methylphenoxy)-4-nitrobenzoic acid
CID 64855000
2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
CID 63991598
3-fluoro-2-(4-methyl-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 105380037
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 62702106
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
4-fluoro-2-(2-nitrophenoxy)benzoic acid
CID 107016486

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid?
The IUPAC name of 4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid (CID 61395720) is 4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid is Cc1ccc(C(=O)O)c(Oc2ccc(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid?
The InChIKey is GRXZAJCYLJQGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9-4-6-13(12(7-9)16(19)20)21-14-8-10(2)3-5-11(14)15(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid?
4-methyl-2-(4-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 4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 61395720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).