4-(3-ethoxyphenyl)-2-nitrobenzoic acid

C15H13NO5 — CID 53226326

IUPAC4-(3-ethoxyphenyl)-2-nitrobenzoic acid
SMILESCCOc1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13NO5/c1-2-21-12-5-3-4-10(8-12)11-6-7-13(15(17)18)14(9-11)16(19)20/h3-9H,2H2,1H3,(H,17,18)
InChIKeyYGLASTZBKRAIPN-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.36
Rot. Bonds5

About 4-(3-ethoxyphenyl)-2-nitrobenzoic acid

4-(3-ethoxyphenyl)-2-nitrobenzoic acid (PubChem CID 53226326) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-ethoxyphenyl)-2-nitrobenzoic acid
PubChem CID53226326
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name4-(3-ethoxyphenyl)-2-nitrobenzoic acid
SMILESCCOc1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13NO5/c1-2-21-12-5-3-4-10(8-12)11-6-7-13(15(17)18)14(9-11)16(19)20/h3-9H,2H2,1H3,(H,17,18)
InChIKeyYGLASTZBKRAIPN-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301
5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
1-(3-ethoxyphenyl)-4-fluoro-2-nitrobenzene
CID 54506157
4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
CID 53229016

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenyl)-2-nitrobenzoic acid?
The IUPAC name of 4-(3-ethoxyphenyl)-2-nitrobenzoic acid (CID 53226326) is 4-(3-ethoxyphenyl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(3-ethoxyphenyl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(3-ethoxyphenyl)-2-nitrobenzoic acid is CCOc1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(3-ethoxyphenyl)-2-nitrobenzoic acid?
The InChIKey is YGLASTZBKRAIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-2-21-12-5-3-4-10(8-12)11-6-7-13(15(17)18)14(9-11)16(19)20/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 4-(3-ethoxyphenyl)-2-nitrobenzoic acid?
4-(3-ethoxyphenyl)-2-nitrobenzoic acid has a molecular weight of 287.27 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyphenyl)-2-nitrobenzoic acid is sourced from PubChem (CID 53226326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).