1-(3-nitrophenyl)-N-phenylmethanimine oxide

C13H10N2O3 — CID 5368318

IUPAC1-(3-nitrophenyl)-N-phenylmethanimine oxide
SMILESO=[N+]([O-])c1cccc(/C=[N+](\[O-])c2ccccc2)c1
InChIInChI=1S/C13H10N2O3/c16-14(12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)15(17)18/h1-10H/b14-10-
InChIKeyMVRJCWHZAFUMPZ-UVTDQMKNSA-N
MW242.23 g/mol
LogP2.86
Rot. Bonds3

About 1-(3-nitrophenyl)-N-phenylmethanimine oxide

1-(3-nitrophenyl)-N-phenylmethanimine oxide (PubChem CID 5368318) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-phenylmethanimine oxide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-phenylmethanimine oxide
PubChem CID5368318
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name1-(3-nitrophenyl)-N-phenylmethanimine oxide
SMILESO=[N+]([O-])c1cccc(/C=[N+](\[O-])c2ccccc2)c1
InChIInChI=1S/C13H10N2O3/c16-14(12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)15(17)18/h1-10H/b14-10-
InChIKeyMVRJCWHZAFUMPZ-UVTDQMKNSA-N
XLogP2.86
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-(3-nitrophenyl)-N-phenylmethanimine oxide?
The IUPAC name of 1-(3-nitrophenyl)-N-phenylmethanimine oxide (CID 5368318) is 1-(3-nitrophenyl)-N-phenylmethanimine oxide.
What is the SMILES notation for 1-(3-nitrophenyl)-N-phenylmethanimine oxide?
The canonical SMILES for 1-(3-nitrophenyl)-N-phenylmethanimine oxide is O=[N+]([O-])c1cccc(/C=[N+](\[O-])c2ccccc2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-phenylmethanimine oxide?
The InChIKey is MVRJCWHZAFUMPZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-14(12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)15(17)18/h1-10H/b14-10-.
What are the key properties of 1-(3-nitrophenyl)-N-phenylmethanimine oxide?
1-(3-nitrophenyl)-N-phenylmethanimine oxide has a molecular weight of 242.23 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-phenylmethanimine oxide is sourced from PubChem (CID 5368318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).