N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide

C16H14N2O4 — CID 10447386

IUPACN-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide
SMILESO=C(C/C=[N+](\[O-])Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O4/c19-16(14-6-8-15(9-7-14)18(21)22)10-11-17(20)12-13-4-2-1-3-5-13/h1-9,11H,10,12H2/b17-11-
InChIKeyNSCPUBTWGFRRRW-BOPFTXTBSA-N
MW298.30 g/mol
LogP2.95
Rot. Bonds6

About N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide

N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide (PubChem CID 10447386) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide.

Molecular Properties

Compound NameN-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide
PubChem CID10447386
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC NameN-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide
SMILESO=C(C/C=[N+](\[O-])Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O4/c19-16(14-6-8-15(9-7-14)18(21)22)10-11-17(20)12-13-4-2-1-3-5-13/h1-9,11H,10,12H2/b17-11-
InChIKeyNSCPUBTWGFRRRW-BOPFTXTBSA-N
XLogP2.95
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide
CID 10042210
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284
N-benzyl-N-[1-(4-nitrophenyl)ethenyl]acetamide
CID 176893369
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide?
The IUPAC name of N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide (CID 10447386) is N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide.
What is the SMILES notation for N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide?
The canonical SMILES for N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide is O=C(C/C=[N+](\[O-])Cc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide?
The InChIKey is NSCPUBTWGFRRRW-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-16(14-6-8-15(9-7-14)18(21)22)10-11-17(20)12-13-4-2-1-3-5-13/h1-9,11H,10,12H2/b17-11-.
What are the key properties of N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide?
N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide has a molecular weight of 298.30 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide is sourced from PubChem (CID 10447386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).