4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one

C16H10ClN3O3 — CID 136665608

IUPAC4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)=NC1=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H10ClN3O3/c17-12-6-4-10(5-7-12)8-14-16(21)19-15(18-14)11-2-1-3-13(9-11)20(22)23/h1-9H,(H,18,19,21)
InChIKeyQFWZDLMADRHMPA-UHFFFAOYSA-N
MW327.73 g/mol
LogP3.17
Rot. Bonds3

About 4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one

4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one (PubChem CID 136665608) has the molecular formula C16H10ClN3O3 and a molecular weight of 327.73 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one
PubChem CID136665608
Molecular FormulaC16H10ClN3O3
Molecular Weight327.73 g/mol
Exact Mass327.04
IUPAC Name4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2cccc([N+](=O)[O-])c2)=NC1=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H10ClN3O3/c17-12-6-4-10(5-7-12)8-14-16(21)19-15(18-14)11-2-1-3-13(9-11)20(22)23/h1-9H,(H,18,19,21)
InChIKeyQFWZDLMADRHMPA-UHFFFAOYSA-N
XLogP3.17
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 53.17
H-Bond Donors ≤ 51
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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Related Compounds

(4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
CID 135699336
(4E)-2-(3-chlorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1H-imidazol-5-one
CID 136894052
(4E)-2-(4-chlorophenyl)-4-[(4-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136893629
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
CID 135699340
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
2-(3-chlorophenyl)-4-[(3-phenoxyphenyl)methylidene]-1H-imidazol-5-one
CID 176914434
(4E)-2-(4-chlorophenyl)-4-(pyridin-3-ylmethylidene)-1H-imidazol-5-one
CID 136893256
(4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894651
(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6150156
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1H-imidazol-5-one
CID 136894308
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-1H-imidazol-5-one
CID 135500373

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one?
The IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one (CID 136665608) is 4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one is O=C1NC(c2cccc([N+](=O)[O-])c2)=NC1=Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one?
The InChIKey is QFWZDLMADRHMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O3/c17-12-6-4-10(5-7-12)8-14-16(21)19-15(18-14)11-2-1-3-13(9-11)20(22)23/h1-9H,(H,18,19,21).
What are the key properties of 4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one?
4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one has a molecular weight of 327.73 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one is sourced from PubChem (CID 136665608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).