(E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine

C6H8N2O — CID 163447491

IUPAC(E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine
SMILESC=C/N=C/C(C)=C/N=O
InChIInChI=1S/C6H8N2O/c1-3-7-4-6(2)5-8-9/h3-5H,1H2,2H3/b6-5+,7-4+
InChIKeyBDTAYAQMHKDXFC-HVUXDCMCSA-N
MW124.14 g/mol
LogP1.87
Rot. Bonds3

About (E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine

(E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine (PubChem CID 163447491) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is (E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine
PubChem CID163447491
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name(E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine
SMILESC=C/N=C/C(C)=C/N=O
InChIInChI=1S/C6H8N2O/c1-3-7-4-6(2)5-8-9/h3-5H,1H2,2H3/b6-5+,7-4+
InChIKeyBDTAYAQMHKDXFC-HVUXDCMCSA-N
XLogP1.87
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine?
The IUPAC name of (E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine (CID 163447491) is (E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine.
What is the SMILES notation for (E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine?
The canonical SMILES for (E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine is C=C/N=C/C(C)=C/N=O.
What is the InChIKey of (E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine?
The InChIKey is BDTAYAQMHKDXFC-HVUXDCMCSA-N. The full InChI is InChI=1S/C6H8N2O/c1-3-7-4-6(2)5-8-9/h3-5H,1H2,2H3/b6-5+,7-4+.
What are the key properties of (E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine?
(E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine has a molecular weight of 124.14 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethenyl-2-methyl-3-nitrosoprop-2-en-1-imine is sourced from PubChem (CID 163447491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).