N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine

C8H10N2O2 — CID 164858355

IUPACN-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine
SMILESC=C/C(C(=C)C)=C(\N=C)[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2/c1-5-7(6(2)3)8(9-4)10(11)12/h5H,1-2,4H2,3H3/b8-7-
InChIKeyNIAZGBLEPOWSSD-FPLPWBNLSA-N
MW166.18 g/mol
LogP1.94
Rot. Bonds4

About N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine

N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine (PubChem CID 164858355) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine
PubChem CID164858355
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC NameN-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine
SMILESC=C/C(C(=C)C)=C(\N=C)[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2/c1-5-7(6(2)3)8(9-4)10(11)12/h5H,1-2,4H2,3H3/b8-7-
InChIKeyNIAZGBLEPOWSSD-FPLPWBNLSA-N
XLogP1.94
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.94
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': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine with MolForge

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Related Compounds

3-ethenyl-2,5-dimethyl-4-prop-1-en-2-ylhexa-1,3,5-triene
CID 170590567
2-nitrobuta-1,3-diene
CID 12591973
N-[(2Z,4Z)-5-methyl-3-prop-1-en-2-ylhepta-2,4,6-trien-2-yl]methanimine
CID 143289392
3-nitrobut-3-en-2-ylidenetungsten
CID 59740835
CID 153401694
CID 153401694
4-methyl-2-nitropenta-1,3-diene
CID 143291767
(3Z)-4-fluoro-3-methyl-5-nitrohexa-3,5-dien-2-one
CID 138485994
(3Z)-2-fluoro-3-methyl-5-nitrohexa-1,3,5-triene
CID 143715947
ethane;ethene;(E)-2-nitrobut-2-ene;prop-1-ene
CID 143371812
ethene;(3E)-3-ethenyl-2,4-dimethylhexa-1,3-diene
CID 163367523
(1Z,3Z)-1-fluoro-5-methylidene-2-nitrohepta-1,3,6-triene
CID 134446336
(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
CID 163953046

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine (CID 164858355) is N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine is C=C/C(C(=C)C)=C(\N=C)[N+](=O)[O-].
What is the InChIKey of N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine?
The InChIKey is NIAZGBLEPOWSSD-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-5-7(6(2)3)8(9-4)10(11)12/h5H,1-2,4H2,3H3/b8-7-.
What are the key properties of N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine?
N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine has a molecular weight of 166.18 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine is sourced from PubChem (CID 164858355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).