1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one

C8H10N4O3 — CID 130898678

IUPAC1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one
SMILESCn1cnc([N+](=O)[O-])c1N1CCC(=O)C1
InChIInChI=1S/C8H10N4O3/c1-10-5-9-7(12(14)15)8(10)11-3-2-6(13)4-11/h5H,2-4H2,1H3
InChIKeyGUALYERVXYTHDC-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.11
Rot. Bonds2

About 1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one

1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one (PubChem CID 130898678) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one.

Molecular Properties

Compound Name1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one
PubChem CID130898678
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one
SMILESCn1cnc([N+](=O)[O-])c1N1CCC(=O)C1
InChIInChI=1S/C8H10N4O3/c1-10-5-9-7(12(14)15)8(10)11-3-2-6(13)4-11/h5H,2-4H2,1H3
InChIKeyGUALYERVXYTHDC-UHFFFAOYSA-N
XLogP0.11
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one?
The IUPAC name of 1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one (CID 130898678) is 1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one.
What is the SMILES notation for 1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one?
The canonical SMILES for 1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one is Cn1cnc([N+](=O)[O-])c1N1CCC(=O)C1.
What is the InChIKey of 1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one?
The InChIKey is GUALYERVXYTHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-10-5-9-7(12(14)15)8(10)11-3-2-6(13)4-11/h5H,2-4H2,1H3.
What are the key properties of 1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one?
1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one has a molecular weight of 210.19 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one is sourced from PubChem (CID 130898678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).