3-(3-ethylphenoxy)-2-nitrobenzoic acid

C15H13NO5 — CID 115540994

IUPAC3-(3-ethylphenoxy)-2-nitrobenzoic acid
SMILESCCc1cccc(Oc2cccc(C(=O)O)c2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO5/c1-2-10-5-3-6-11(9-10)21-13-8-4-7-12(15(17)18)14(13)16(19)20/h3-9H,2H2,1H3,(H,17,18)
InChIKeyQZEXMAHWFCHLFK-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.65
Rot. Bonds5

About 3-(3-ethylphenoxy)-2-nitrobenzoic acid

3-(3-ethylphenoxy)-2-nitrobenzoic acid (PubChem CID 115540994) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-(3-ethylphenoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-ethylphenoxy)-2-nitrobenzoic acid
PubChem CID115540994
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3-(3-ethylphenoxy)-2-nitrobenzoic acid
SMILESCCc1cccc(Oc2cccc(C(=O)O)c2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO5/c1-2-10-5-3-6-11(9-10)21-13-8-4-7-12(15(17)18)14(13)16(19)20/h3-9H,2H2,1H3,(H,17,18)
InChIKeyQZEXMAHWFCHLFK-UHFFFAOYSA-N
XLogP3.65
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.65
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

[3-(3-ethylphenoxy)-2-nitrophenyl]hydrazine
CID 80911989
2-(3-ethylphenoxy)-4-methylbenzoic acid
CID 63513493
3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid
CID 107168850
2-(3-ethylphenoxy)benzoyl bromide
CID 139662785
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
CID 175372250
4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid
CID 171832438
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
2-(3-ethylphenoxy)-5-fluorobenzaldehyde
CID 43313054

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylphenoxy)-2-nitrobenzoic acid?
The IUPAC name of 3-(3-ethylphenoxy)-2-nitrobenzoic acid (CID 115540994) is 3-(3-ethylphenoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(3-ethylphenoxy)-2-nitrobenzoic acid?
The canonical SMILES for 3-(3-ethylphenoxy)-2-nitrobenzoic acid is CCc1cccc(Oc2cccc(C(=O)O)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-(3-ethylphenoxy)-2-nitrobenzoic acid?
The InChIKey is QZEXMAHWFCHLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-2-10-5-3-6-11(9-10)21-13-8-4-7-12(15(17)18)14(13)16(19)20/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 3-(3-ethylphenoxy)-2-nitrobenzoic acid?
3-(3-ethylphenoxy)-2-nitrobenzoic acid has a molecular weight of 287.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylphenoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 115540994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).