(E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine

C11H14N2O3 — CID 177472556

IUPAC(E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine
SMILESCO/N=C(\C)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-7-5-10(9(3)12-16-4)6-11(8(7)2)13(14)15/h5-6H,1-4H3/b12-9+
InChIKeyDXSABFVREVBVKF-FMIVXFBMSA-N
MW222.24 g/mol
LogP2.58
Rot. Bonds3

About (E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine

(E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine (PubChem CID 177472556) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine
PubChem CID177472556
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine
SMILESCO/N=C(\C)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-7-5-10(9(3)12-16-4)6-11(8(7)2)13(14)15/h5-6H,1-4H3/b12-9+
InChIKeyDXSABFVREVBVKF-FMIVXFBMSA-N
XLogP2.58
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.58
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'}

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Related Compounds

5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene
CID 4231789
(E)-1-(3,4-dimethylphenyl)-N-methoxyethanimine
CID 21345733
(3,4-dimethyl-5-nitrophenyl)boronic acid
CID 164643513
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
(NE)-N-[1-(3-methyl-4-nitrophenyl)ethylidene]hydroxylamine
CID 172974289
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide
CID 21079206
(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19181372
4-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079
3-methoxy-4-methyl-5-nitrophenol
CID 131555284
1-iodo-5-methoxy-2-methyl-3-nitrobenzene
CID 130090732

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine?
The IUPAC name of (E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine (CID 177472556) is (E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine.
What is the SMILES notation for (E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine?
The canonical SMILES for (E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine is CO/N=C(\C)c1cc(C)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine?
The InChIKey is DXSABFVREVBVKF-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7-5-10(9(3)12-16-4)6-11(8(7)2)13(14)15/h5-6H,1-4H3/b12-9+.
What are the key properties of (E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine?
(E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine has a molecular weight of 222.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethyl-5-nitrophenyl)-N-methoxyethanimine is sourced from PubChem (CID 177472556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).