[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate

C16H13NO5 — CID 789329

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-11-6-8-12(9-7-11)15(18)10-22-16(19)13-4-2-3-5-14(13)17(20)21/h2-9H,10H2,1H3
InChIKeyRVBVZYCONBWLCL-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.94
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate

[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 789329) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
PubChem CID789329
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-11-6-8-12(9-7-11)15(18)10-22-16(19)13-4-2-3-5-14(13)17(20)21/h2-9H,10H2,1H3
InChIKeyRVBVZYCONBWLCL-UHFFFAOYSA-N
XLogP2.94
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.94
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'}

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Related Compounds

bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864378
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
phenacyl 2-(2-nitrophenyl)sulfonylbenzoate
CID 126188315
[2-(4-methylphenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 955166
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate
CID 18194948
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126189280
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795076
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate (CID 789329) is [2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate is Cc1ccc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is RVBVZYCONBWLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-11-6-8-12(9-7-11)15(18)10-22-16(19)13-4-2-3-5-14(13)17(20)21/h2-9H,10H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate?
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 299.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 789329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).