N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide

C16H15NO3 — CID 11687636

IUPACN-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide
SMILESCCOC(=O)c1ccc(/[N+]([O-])=C/c2ccccc2)cc1
InChIInChI=1S/C16H15NO3/c1-2-20-16(18)14-8-10-15(11-9-14)17(19)12-13-6-4-3-5-7-13/h3-12H,2H2,1H3/b17-12-
InChIKeyWERVSAJTYGSLEB-ATVHPVEESA-N
MW269.30 g/mol
LogP3.12
Rot. Bonds4

About N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide

N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide (PubChem CID 11687636) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide
PubChem CID11687636
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC NameN-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide
SMILESCCOC(=O)c1ccc(/[N+]([O-])=C/c2ccccc2)cc1
InChIInChI=1S/C16H15NO3/c1-2-20-16(18)14-8-10-15(11-9-14)17(19)12-13-6-4-3-5-7-13/h3-12H,2H2,1H3/b17-12-
InChIKeyWERVSAJTYGSLEB-ATVHPVEESA-N
XLogP3.12
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide?
The IUPAC name of N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide (CID 11687636) is N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide is CCOC(=O)c1ccc(/[N+]([O-])=C/c2ccccc2)cc1.
What is the InChIKey of N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide?
The InChIKey is WERVSAJTYGSLEB-ATVHPVEESA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-20-16(18)14-8-10-15(11-9-14)17(19)12-13-6-4-3-5-7-13/h3-12H,2H2,1H3/b17-12-.
What are the key properties of N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide?
N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide has a molecular weight of 269.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxycarbonylphenyl)-1-phenylmethanimine oxide is sourced from PubChem (CID 11687636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).