(E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide

C8H10N4O3 — CID 6446537

IUPAC(E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide
SMILESCn1c(/C=C/C=[N+](/C)[O-])cnc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O3/c1-10(13)5-3-4-7-6-9-8(11(7)2)12(14)15/h3-6H,1-2H3/b4-3+,10-5-
InChIKeyHCPVYAGIRFNOIH-STMOGGTPSA-N
MW210.19 g/mol
LogP0.55
Rot. Bonds3

About (E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide

(E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide (PubChem CID 6446537) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is (E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide.

Molecular Properties

Compound Name(E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide
PubChem CID6446537
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name(E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide
SMILESCn1c(/C=C/C=[N+](/C)[O-])cnc1[N+](=O)[O-]
InChIInChI=1S/C8H10N4O3/c1-10(13)5-3-4-7-6-9-8(11(7)2)12(14)15/h3-6H,1-2H3/b4-3+,10-5-
InChIKeyHCPVYAGIRFNOIH-STMOGGTPSA-N
XLogP0.55
TPSA87.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide?
The IUPAC name of (E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide (CID 6446537) is (E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide.
What is the SMILES notation for (E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide?
The canonical SMILES for (E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide is Cn1c(/C=C/C=[N+](/C)[O-])cnc1[N+](=O)[O-].
What is the InChIKey of (E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide?
The InChIKey is HCPVYAGIRFNOIH-STMOGGTPSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-10(13)5-3-4-7-6-9-8(11(7)2)12(14)15/h3-6H,1-2H3/b4-3+,10-5-.
What are the key properties of (E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide?
(E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide has a molecular weight of 210.19 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-(3-methyl-2-nitroimidazol-4-yl)prop-2-en-1-imine oxide is sourced from PubChem (CID 6446537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).