4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one

C9H15N3O4 — CID 91237665

IUPAC4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one
SMILESCC(C)(CCCc1[nH]c(=O)[nH]c1O)[N+](=O)[O-]
InChIInChI=1S/C9H15N3O4/c1-9(2,12(15)16)5-3-4-6-7(13)11-8(14)10-6/h13H,3-5H2,1-2H3,(H2,10,11,14)
InChIKeyLOCWARIMDMVXJS-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.79
Rot. Bonds5

About 4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one

4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one (PubChem CID 91237665) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one
PubChem CID91237665
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one
SMILESCC(C)(CCCc1[nH]c(=O)[nH]c1O)[N+](=O)[O-]
InChIInChI=1S/C9H15N3O4/c1-9(2,12(15)16)5-3-4-6-7(13)11-8(14)10-6/h13H,3-5H2,1-2H3,(H2,10,11,14)
InChIKeyLOCWARIMDMVXJS-UHFFFAOYSA-N
XLogP0.79
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one (CID 91237665) is 4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one is CC(C)(CCCc1[nH]c(=O)[nH]c1O)[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one?
The InChIKey is LOCWARIMDMVXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-9(2,12(15)16)5-3-4-6-7(13)11-8(14)10-6/h13H,3-5H2,1-2H3,(H2,10,11,14).
What are the key properties of 4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one?
4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one has a molecular weight of 229.24 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 91237665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).