(2-acetyl-5-methylphenyl) 4-nitrobenzoate

C16H13NO5 — CID 776082

IUPAC(2-acetyl-5-methylphenyl) 4-nitrobenzoate
SMILESCC(=O)c1ccc(C)cc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-10-3-8-14(11(2)18)15(9-10)22-16(19)12-4-6-13(7-5-12)17(20)21/h3-9H,1-2H3
InChIKeyWGSPNICVNCDYHU-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.33
Rot. Bonds4

About (2-acetyl-5-methylphenyl) 4-nitrobenzoate

(2-acetyl-5-methylphenyl) 4-nitrobenzoate (PubChem CID 776082) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2-acetyl-5-methylphenyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-acetyl-5-methylphenyl) 4-nitrobenzoate
PubChem CID776082
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name(2-acetyl-5-methylphenyl) 4-nitrobenzoate
SMILESCC(=O)c1ccc(C)cc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-10-3-8-14(11(2)18)15(9-10)22-16(19)12-4-6-13(7-5-12)17(20)21/h3-9H,1-2H3
InChIKeyWGSPNICVNCDYHU-UHFFFAOYSA-N
XLogP3.33
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
CID 60701241
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate
CID 60596866
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
CID 52916414
[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate
CID 918876

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-methylphenyl) 4-nitrobenzoate?
The IUPAC name of (2-acetyl-5-methylphenyl) 4-nitrobenzoate (CID 776082) is (2-acetyl-5-methylphenyl) 4-nitrobenzoate.
What is the SMILES notation for (2-acetyl-5-methylphenyl) 4-nitrobenzoate?
The canonical SMILES for (2-acetyl-5-methylphenyl) 4-nitrobenzoate is CC(=O)c1ccc(C)cc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-acetyl-5-methylphenyl) 4-nitrobenzoate?
The InChIKey is WGSPNICVNCDYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-10-3-8-14(11(2)18)15(9-10)22-16(19)12-4-6-13(7-5-12)17(20)21/h3-9H,1-2H3.
What are the key properties of (2-acetyl-5-methylphenyl) 4-nitrobenzoate?
(2-acetyl-5-methylphenyl) 4-nitrobenzoate has a molecular weight of 299.28 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-methylphenyl) 4-nitrobenzoate is sourced from PubChem (CID 776082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).