3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid

C15H13NO5 — CID 63941504

IUPAC3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
SMILESCc1cc(C)c(Oc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO5/c1-9-6-10(2)14(13(7-9)16(19)20)21-12-5-3-4-11(8-12)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyASGGJQTZEGAABR-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.70
Rot. Bonds4

About 3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid

3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid (PubChem CID 63941504) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
PubChem CID63941504
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
SMILESCc1cc(C)c(Oc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO5/c1-9-6-10(2)14(13(7-9)16(19)20)21-12-5-3-4-11(8-12)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyASGGJQTZEGAABR-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

5-(2,4-dimethyl-6-nitrophenoxy)pyridine-2-carboxylic acid
CID 115491121
6-(2,4-dimethyl-6-nitrophenoxy)pyridine-3-carboxylic acid
CID 62098338
2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile
CID 62948840
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
CID 63566433
2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid
CID 107554847
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
CID 61395592
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
6-(2,4-dimethyl-6-nitrophenoxy)pyridine-2-carbonitrile
CID 64593817

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid?
The IUPAC name of 3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid (CID 63941504) is 3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid?
The canonical SMILES for 3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid is Cc1cc(C)c(Oc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid?
The InChIKey is ASGGJQTZEGAABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9-6-10(2)14(13(7-9)16(19)20)21-12-5-3-4-11(8-12)15(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid?
3-(2,4-dimethyl-6-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 3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid is sourced from PubChem (CID 63941504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).