(5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one

C12H11N3O3 — CID 177410379

IUPAC(5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCC1=N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1C
InChIInChI=1S/C12H11N3O3/c1-8-13-11(12(16)14(8)2)7-9-3-5-10(6-4-9)15(17)18/h3-7H,1-2H3/b11-7+
InChIKeyPAUGHQZICYNISW-YRNVUSSQSA-N
MW245.24 g/mol
LogP1.83
Rot. Bonds2

About (5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one

(5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one (PubChem CID 177410379) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is (5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
PubChem CID177410379
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name(5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCC1=N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1C
InChIInChI=1S/C12H11N3O3/c1-8-13-11(12(16)14(8)2)7-9-3-5-10(6-4-9)15(17)18/h3-7H,1-2H3/b11-7+
InChIKeyPAUGHQZICYNISW-YRNVUSSQSA-N
XLogP1.83
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The IUPAC name of (5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one (CID 177410379) is (5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one is CC1=N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1C.
What is the InChIKey of (5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The InChIKey is PAUGHQZICYNISW-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8-13-11(12(16)14(8)2)7-9-3-5-10(6-4-9)15(17)18/h3-7H,1-2H3/b11-7+.
What are the key properties of (5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
(5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one has a molecular weight of 245.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2,3-dimethyl-5-[(4-nitrophenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 177410379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).