2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid

C15H13NO5 — CID 115930683

IUPAC2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
SMILESCc1cccc(Oc2c(C(=O)O)cccc2[N+](=O)[O-])c1C
InChIInChI=1S/C15H13NO5/c1-9-5-3-8-13(10(9)2)21-14-11(15(17)18)6-4-7-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)
InChIKeyURUSKKMBAHXUMK-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.70
Rot. Bonds4

About 2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid

2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid (PubChem CID 115930683) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
PubChem CID115930683
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
SMILESCc1cccc(Oc2c(C(=O)O)cccc2[N+](=O)[O-])c1C
InChIInChI=1S/C15H13NO5/c1-9-5-3-8-13(10(9)2)21-14-11(15(17)18)6-4-7-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)
InChIKeyURUSKKMBAHXUMK-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

2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 107016511
2-(2-nitrophenoxy)benzoic acid
CID 19922477
2-(3-bromophenoxy)-3-nitrobenzoic acid
CID 115930695
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
CID 2325346
2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid
CID 107282523
2-(2-iodo-4-nitrophenoxy)-3-methylbenzoic acid
CID 66093093
4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid
CID 83180726
4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid
CID 70607302

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid?
The IUPAC name of 2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid (CID 115930683) is 2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid is Cc1cccc(Oc2c(C(=O)O)cccc2[N+](=O)[O-])c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid?
The InChIKey is URUSKKMBAHXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9-5-3-8-13(10(9)2)21-14-11(15(17)18)6-4-7-12(14)16(19)20/h3-8H,1-2H3,(H,17,18).
What are the key properties of 2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid?
2-(2,3-dimethylphenoxy)-3-nitrobenzoic 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 2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid is sourced from PubChem (CID 115930683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).