3-(4-acetylphenyl)-5-nitrobenzoic acid

C15H11NO5 — CID 53226058

IUPAC3-(4-acetylphenyl)-5-nitrobenzoic acid
SMILESCC(=O)c1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H11NO5/c1-9(17)10-2-4-11(5-3-10)12-6-13(15(18)19)8-14(7-12)16(20)21/h2-8H,1H3,(H,18,19)
InChIKeyQLKRTSPZPWINHR-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.16
Rot. Bonds4

About 3-(4-acetylphenyl)-5-nitrobenzoic acid

3-(4-acetylphenyl)-5-nitrobenzoic acid (PubChem CID 53226058) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-acetylphenyl)-5-nitrobenzoic acid
PubChem CID53226058
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name3-(4-acetylphenyl)-5-nitrobenzoic acid
SMILESCC(=O)c1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H11NO5/c1-9(17)10-2-4-11(5-3-10)12-6-13(15(18)19)8-14(7-12)16(20)21/h2-8H,1H3,(H,18,19)
InChIKeyQLKRTSPZPWINHR-UHFFFAOYSA-N
XLogP3.16
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.16
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-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
3-nitro-5-(4-propylphenyl)benzoic acid
CID 115512454
3-(4-carboxylatophenyl)-5-nitrobenzoate
CID 86307666
3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid
CID 115512523
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid
CID 113326109
3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid
CID 178084104
3-(2-chlorophenyl)-5-nitrobenzoic acid
CID 53225811

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(4-acetylphenyl)-5-nitrobenzoic acid (CID 53226058) is 3-(4-acetylphenyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(4-acetylphenyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(4-acetylphenyl)-5-nitrobenzoic acid is CC(=O)c1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-5-nitrobenzoic acid?
The InChIKey is QLKRTSPZPWINHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c1-9(17)10-2-4-11(5-3-10)12-6-13(15(18)19)8-14(7-12)16(20)21/h2-8H,1H3,(H,18,19).
What are the key properties of 3-(4-acetylphenyl)-5-nitrobenzoic acid?
3-(4-acetylphenyl)-5-nitrobenzoic acid has a molecular weight of 285.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-5-nitrobenzoic acid is sourced from PubChem (CID 53226058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).