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

C8H8N2O3 — CID 4640980

IUPACN-methyl-1-(3-nitrophenyl)methanimine oxide
SMILESC[N+]([O-])=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O3/c1-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-6H,1H3
InChIKeyQNTRYDCGJWSZEY-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.15
Rot. Bonds2

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

N-methyl-1-(3-nitrophenyl)methanimine oxide (PubChem CID 4640980) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is N-methyl-1-(3-nitrophenyl)methanimine oxide.

Molecular Properties

Compound NameN-methyl-1-(3-nitrophenyl)methanimine oxide
PubChem CID4640980
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC NameN-methyl-1-(3-nitrophenyl)methanimine oxide
SMILESC[N+]([O-])=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O3/c1-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-6H,1H3
InChIKeyQNTRYDCGJWSZEY-UHFFFAOYSA-N
XLogP1.15
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.15
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-hydroxy-1-(3-nitrophenyl)methanimine oxide
CID 12527293
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-(1-hydroxyimino-2-methylpropan-2-yl)-1-(3-nitrophenyl)methanimine oxide
CID 3351502
CID 175409039
CID 175409039
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
N-benzyl-1-(3-nitrophenyl)methanimine oxide
CID 177424048
N-(3-nitrophenyl)-1-(4-nitrophenyl)methanimine oxide
CID 15829186
1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole
CID 10036726
4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane
CID 85382158
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-nitrophenyl)methanimine oxide?
The IUPAC name of N-methyl-1-(3-nitrophenyl)methanimine oxide (CID 4640980) is N-methyl-1-(3-nitrophenyl)methanimine oxide.
What is the SMILES notation for N-methyl-1-(3-nitrophenyl)methanimine oxide?
The canonical SMILES for N-methyl-1-(3-nitrophenyl)methanimine oxide is C[N+]([O-])=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-1-(3-nitrophenyl)methanimine oxide?
The InChIKey is QNTRYDCGJWSZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-6H,1H3.
What are the key properties of N-methyl-1-(3-nitrophenyl)methanimine oxide?
N-methyl-1-(3-nitrophenyl)methanimine oxide has a molecular weight of 180.16 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-nitrophenyl)methanimine oxide is sourced from PubChem (CID 4640980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).