ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate

C16H14N2O4 — CID 154127296

IUPACethyl N-(2-benzoyl-4-nitrophenyl)methanimidate
SMILESCCO/C=N/c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C16H14N2O4/c1-2-22-11-17-15-9-8-13(18(20)21)10-14(15)16(19)12-6-4-3-5-7-12/h3-11H,2H2,1H3/b17-11+
InChIKeyGAXZKXGNLYXGNR-GZTJUZNOSA-N
MW298.30 g/mol
LogP3.52
Rot. Bonds6

About ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate

ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate (PubChem CID 154127296) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate.

Molecular Properties

Compound Nameethyl N-(2-benzoyl-4-nitrophenyl)methanimidate
PubChem CID154127296
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Nameethyl N-(2-benzoyl-4-nitrophenyl)methanimidate
SMILESCCO/C=N/c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C16H14N2O4/c1-2-22-11-17-15-9-8-13(18(20)21)10-14(15)16(19)12-6-4-3-5-7-12/h3-11H,2H2,1H3/b17-11+
InChIKeyGAXZKXGNLYXGNR-GZTJUZNOSA-N
XLogP3.52
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate?
The IUPAC name of ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate (CID 154127296) is ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate.
What is the SMILES notation for ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate?
The canonical SMILES for ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate is CCO/C=N/c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.
What is the InChIKey of ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate?
The InChIKey is GAXZKXGNLYXGNR-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-2-22-11-17-15-9-8-13(18(20)21)10-14(15)16(19)12-6-4-3-5-7-12/h3-11H,2H2,1H3/b17-11+.
What are the key properties of ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate?
ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate has a molecular weight of 298.30 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate is sourced from PubChem (CID 154127296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).