1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one

C14H17N3O3 — CID 171976527

IUPAC1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one
SMILESCC(C)C1(C)C(=O)N=C(c2ccc([N+](=O)[O-])cc2)N1C
InChIInChI=1S/C14H17N3O3/c1-9(2)14(3)13(18)15-12(16(14)4)10-5-7-11(8-6-10)17(19)20/h5-9H,1-4H3
InChIKeyPHWALTQHSKJDDE-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.23
Rot. Bonds3

About 1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one

1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one (PubChem CID 171976527) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one.

Molecular Properties

Compound Name1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one
PubChem CID171976527
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one
SMILESCC(C)C1(C)C(=O)N=C(c2ccc([N+](=O)[O-])cc2)N1C
InChIInChI=1S/C14H17N3O3/c1-9(2)14(3)13(18)15-12(16(14)4)10-5-7-11(8-6-10)17(19)20/h5-9H,1-4H3
InChIKeyPHWALTQHSKJDDE-UHFFFAOYSA-N
XLogP2.23
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
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 1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one?
The IUPAC name of 1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one (CID 171976527) is 1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one.
What is the SMILES notation for 1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one?
The canonical SMILES for 1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one is CC(C)C1(C)C(=O)N=C(c2ccc([N+](=O)[O-])cc2)N1C.
What is the InChIKey of 1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one?
The InChIKey is PHWALTQHSKJDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(2)14(3)13(18)15-12(16(14)4)10-5-7-11(8-6-10)17(19)20/h5-9H,1-4H3.
What are the key properties of 1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one?
1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one has a molecular weight of 275.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-(4-nitrophenyl)-5-propan-2-ylimidazol-4-one is sourced from PubChem (CID 171976527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).