N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide

C11H13N3O4 — CID 3351502

IUPACN-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide
SMILESCC(C)(C=NO)[N+]([O-])=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4/c1-11(2,8-12-15)13(16)7-9-4-3-5-10(6-9)14(17)18/h3-8,15H,1-2H3
InChIKeyDOPVITRPUSRSLG-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.76
Rot. Bonds4

About N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide

N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide (PubChem CID 3351502) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide.

Molecular Properties

Compound NameN-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide
PubChem CID3351502
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC NameN-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide
SMILESCC(C)(C=NO)[N+]([O-])=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4/c1-11(2,8-12-15)13(16)7-9-4-3-5-10(6-9)14(17)18/h3-8,15H,1-2H3
InChIKeyDOPVITRPUSRSLG-UHFFFAOYSA-N
XLogP1.76
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_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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Related Compounds

N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980
N-hydroxy-1-(3-nitrophenyl)methanimine oxide
CID 12527293
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
CID 175409039
CID 175409039
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
CID 687311
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide?
The IUPAC name of N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide (CID 3351502) is N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide.
What is the SMILES notation for N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide?
The canonical SMILES for N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide is CC(C)(C=NO)[N+]([O-])=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide?
The InChIKey is DOPVITRPUSRSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-11(2,8-12-15)13(16)7-9-4-3-5-10(6-9)14(17)18/h3-8,15H,1-2H3.
What are the key properties of N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide?
N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide has a molecular weight of 251.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide is sourced from PubChem (CID 3351502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).