N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine

C8H12N4O3 — CID 152759406

IUPACN-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine
SMILESCc1c([N+](=O)[O-])ncn1C(C)(C)C=NO
InChIInChI=1S/C8H12N4O3/c1-6-7(12(14)15)9-5-11(6)8(2,3)4-10-13/h4-5,13H,1-3H3
InChIKeyJHVDDKGQQDSORS-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.29
Rot. Bonds3

About N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine

N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine (PubChem CID 152759406) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine
PubChem CID152759406
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC NameN-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine
SMILESCc1c([N+](=O)[O-])ncn1C(C)(C)C=NO
InChIInChI=1S/C8H12N4O3/c1-6-7(12(14)15)9-5-11(6)8(2,3)4-10-13/h4-5,13H,1-3H3
InChIKeyJHVDDKGQQDSORS-UHFFFAOYSA-N
XLogP1.29
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
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': 'oxime_1', '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-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine?
The IUPAC name of N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine (CID 152759406) is N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine.
What is the SMILES notation for N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine?
The canonical SMILES for N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine is Cc1c([N+](=O)[O-])ncn1C(C)(C)C=NO.
What is the InChIKey of N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine?
The InChIKey is JHVDDKGQQDSORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-6-7(12(14)15)9-5-11(6)8(2,3)4-10-13/h4-5,13H,1-3H3.
What are the key properties of N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine?
N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine has a molecular weight of 212.21 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(5-methyl-4-nitroimidazol-1-yl)propylidene]hydroxylamine is sourced from PubChem (CID 152759406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).