ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene

C18H21NO5 — CID 162150277

IUPACethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene
SMILESCC.Cc1ccc(C(=O)COC=O)cc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C10H10O3.C6H5NO2.C2H6/c1-8-2-4-9(5-3-8)10(12)6-13-7-11;8-7(9)6-4-2-1-3-5-6;1-2/h2-5,7H,6H2,1H3;1-5H;1-2H3
InChIKeyZLCOMEGFNJJSMZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.97
Rot. Bonds5

About ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene

ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene (PubChem CID 162150277) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene.

Molecular Properties

Compound Nameethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene
PubChem CID162150277
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene
SMILESCC.Cc1ccc(C(=O)COC=O)cc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C10H10O3.C6H5NO2.C2H6/c1-8-2-4-9(5-3-8)10(12)6-13-7-11;8-7(9)6-4-2-1-3-5-6;1-2/h2-5,7H,6H2,1H3;1-5H;1-2H3
InChIKeyZLCOMEGFNJJSMZ-UHFFFAOYSA-N
XLogP3.97
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene?
The IUPAC name of ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene (CID 162150277) is ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene.
What is the SMILES notation for ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene?
The canonical SMILES for ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene is CC.Cc1ccc(C(=O)COC=O)cc1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene?
The InChIKey is ZLCOMEGFNJJSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3.C6H5NO2.C2H6/c1-8-2-4-9(5-3-8)10(12)6-13-7-11;8-7(9)6-4-2-1-3-5-6;1-2/h2-5,7H,6H2,1H3;1-5H;1-2H3.
What are the key properties of ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene?
ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene has a molecular weight of 331.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-(4-methylphenyl)-2-oxoethyl] formate;nitrobenzene is sourced from PubChem (CID 162150277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).