N-benzyl-1-(3-nitrophenyl)methanimine oxide

C14H12N2O3 — CID 177424048

IUPACN-benzyl-1-(3-nitrophenyl)methanimine oxide
SMILESO=[N+]([O-])c1cccc(/C=[N+](\[O-])Cc2ccccc2)c1
InChIInChI=1S/C14H12N2O3/c17-15(10-12-5-2-1-3-6-12)11-13-7-4-8-14(9-13)16(18)19/h1-9,11H,10H2/b15-11-
InChIKeyJWYQKNHPUXGJLP-PTNGSMBKSA-N
MW256.26 g/mol
LogP2.72
Rot. Bonds4

About N-benzyl-1-(3-nitrophenyl)methanimine oxide

N-benzyl-1-(3-nitrophenyl)methanimine oxide (PubChem CID 177424048) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is N-benzyl-1-(3-nitrophenyl)methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-(3-nitrophenyl)methanimine oxide
PubChem CID177424048
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC NameN-benzyl-1-(3-nitrophenyl)methanimine oxide
SMILESO=[N+]([O-])c1cccc(/C=[N+](\[O-])Cc2ccccc2)c1
InChIInChI=1S/C14H12N2O3/c17-15(10-12-5-2-1-3-6-12)11-13-7-4-8-14(9-13)16(18)19/h1-9,11H,10H2/b15-11-
InChIKeyJWYQKNHPUXGJLP-PTNGSMBKSA-N
XLogP2.72
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.72
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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Related Compounds

N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide
CID 139236481
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980
N-hydroxy-1-(3-nitrophenyl)methanimine oxide
CID 12527293
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate
CID 54104520
CID 175409039
CID 175409039
N-[(3-nitrophenyl)methylidene]-2-phenylethanesulfonamide
CID 693832
N-benzyl-N'-[(E)-(3-nitrophenyl)methylideneamino]oxamide
CID 46741725
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2-phenylacetamide
CID 6885582
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3-nitrophenyl)methanimine oxide?
The IUPAC name of N-benzyl-1-(3-nitrophenyl)methanimine oxide (CID 177424048) is N-benzyl-1-(3-nitrophenyl)methanimine oxide.
What is the SMILES notation for N-benzyl-1-(3-nitrophenyl)methanimine oxide?
The canonical SMILES for N-benzyl-1-(3-nitrophenyl)methanimine oxide is O=[N+]([O-])c1cccc(/C=[N+](\[O-])Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-1-(3-nitrophenyl)methanimine oxide?
The InChIKey is JWYQKNHPUXGJLP-PTNGSMBKSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-15(10-12-5-2-1-3-6-12)11-13-7-4-8-14(9-13)16(18)19/h1-9,11H,10H2/b15-11-.
What are the key properties of N-benzyl-1-(3-nitrophenyl)methanimine oxide?
N-benzyl-1-(3-nitrophenyl)methanimine oxide has a molecular weight of 256.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3-nitrophenyl)methanimine oxide is sourced from PubChem (CID 177424048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).