N-tert-butyl-1-(2-nitrophenyl)methanimine oxide

C11H14N2O3 — CID 15748949

IUPACN-tert-butyl-1-(2-nitrophenyl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O3/c1-11(2,3)12(14)8-9-6-4-5-7-10(9)13(15)16/h4-8H,1-3H3/b12-8-
InChIKeyNROOFEHGXAJDON-WQLSENKSSA-N
MW222.24 g/mol
LogP2.32
Rot. Bonds2

About N-tert-butyl-1-(2-nitrophenyl)methanimine oxide

N-tert-butyl-1-(2-nitrophenyl)methanimine oxide (PubChem CID 15748949) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is N-tert-butyl-1-(2-nitrophenyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-nitrophenyl)methanimine oxide
PubChem CID15748949
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC NameN-tert-butyl-1-(2-nitrophenyl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O3/c1-11(2,3)12(14)8-9-6-4-5-7-10(9)13(15)16/h4-8H,1-3H3/b12-8-
InChIKeyNROOFEHGXAJDON-WQLSENKSSA-N
XLogP2.32
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.32
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-methyl-1-(2-nitrophenyl)methanimine oxide
CID 6193987
N-tert-butyl-1-(2-fluorophenyl)methanimine oxide
CID 20640185
ethane;2-nitrobenzaldehyde
CID 91029364
N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide
CID 74032497
CID 57369857
CID 57369857
N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide
CID 46834734
sodium 2-nitrobenzaldehyde
CID 23669302
N-methyl-N-[(2-nitrophenyl)methylideneamino]methanamine
CID 78408891
2-methyl-N-[(2-nitrophenyl)methylideneamino]propan-2-amine;hydrochloride
CID 73242777
1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene
CID 69429049
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
1-nitro-2-(2-nitroethenyl)benzene
CID 59408863

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-nitrophenyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2-nitrophenyl)methanimine oxide (CID 15748949) is N-tert-butyl-1-(2-nitrophenyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2-nitrophenyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2-nitrophenyl)methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-1-(2-nitrophenyl)methanimine oxide?
The InChIKey is NROOFEHGXAJDON-WQLSENKSSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-11(2,3)12(14)8-9-6-4-5-7-10(9)13(15)16/h4-8H,1-3H3/b12-8-.
What are the key properties of N-tert-butyl-1-(2-nitrophenyl)methanimine oxide?
N-tert-butyl-1-(2-nitrophenyl)methanimine oxide has a molecular weight of 222.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-nitrophenyl)methanimine oxide is sourced from PubChem (CID 15748949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).