N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine

C8H12N4O3 — CID 134858058

IUPACN-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine
SMILESCC(C)=NOCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C8H12N4O3/c1-6(2)10-15-5-11-4-8(12(13)14)9-7(11)3/h4H,5H2,1-3H3
InChIKeyRISFNKMBGZUKQU-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.47
Rot. Bonds4

About N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine

N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine (PubChem CID 134858058) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine.

Molecular Properties

Compound NameN-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine
PubChem CID134858058
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC NameN-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine
SMILESCC(C)=NOCn1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C8H12N4O3/c1-6(2)10-15-5-11-4-8(12(13)14)9-7(11)3/h4H,5H2,1-3H3
InChIKeyRISFNKMBGZUKQU-UHFFFAOYSA-N
XLogP1.47
TPSA82.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine?
The IUPAC name of N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine (CID 134858058) is N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine.
What is the SMILES notation for N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine?
The canonical SMILES for N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine is CC(C)=NOCn1cc([N+](=O)[O-])nc1C.
What is the InChIKey of N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine?
The InChIKey is RISFNKMBGZUKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-6(2)10-15-5-11-4-8(12(13)14)9-7(11)3/h4H,5H2,1-3H3.
What are the key properties of N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine?
N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine has a molecular weight of 212.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4-nitroimidazol-1-yl)methoxy]propan-2-imine is sourced from PubChem (CID 134858058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).