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

C9H12N4O3 — CID 6434682

IUPAC(E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide
SMILESCC(/C=C/c1cnc([N+](=O)[O-])n1C)=[N+](\C)[O-]
InChIInChI=1S/C9H12N4O3/c1-7(12(3)14)4-5-8-6-10-9(11(8)2)13(15)16/h4-6H,1-3H3/b5-4+,12-7-
InChIKeyVGWCHPMDTJPNML-MDFVMQOBSA-N
MW224.22 g/mol
LogP0.94
Rot. Bonds3

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

(E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide (PubChem CID 6434682) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is (E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide.

Molecular Properties

Compound Name(E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide
PubChem CID6434682
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name(E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide
SMILESCC(/C=C/c1cnc([N+](=O)[O-])n1C)=[N+](\C)[O-]
InChIInChI=1S/C9H12N4O3/c1-7(12(3)14)4-5-8-6-10-9(11(8)2)13(15)16/h4-6H,1-3H3/b5-4+,12-7-
InChIKeyVGWCHPMDTJPNML-MDFVMQOBSA-N
XLogP0.94
TPSA87.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.94
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-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide?
The IUPAC name of (E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide (CID 6434682) is (E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide.
What is the SMILES notation for (E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide?
The canonical SMILES for (E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide is CC(/C=C/c1cnc([N+](=O)[O-])n1C)=[N+](\C)[O-].
What is the InChIKey of (E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide?
The InChIKey is VGWCHPMDTJPNML-MDFVMQOBSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-7(12(3)14)4-5-8-6-10-9(11(8)2)13(15)16/h4-6H,1-3H3/b5-4+,12-7-.
What are the key properties of (E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide?
(E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide has a molecular weight of 224.22 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-imine oxide is sourced from PubChem (CID 6434682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).