(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one

C16H9BrClN3O3 — CID 135699340

IUPAC(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C16H9BrClN3O3/c17-11-4-1-9(2-5-11)7-13-16(22)20-15(19-13)10-3-6-12(18)14(8-10)21(23)24/h1-8H,(H,19,20,22)/b13-7-
InChIKeyZVFPSSGBGGKWTE-QPEQYQDCSA-N
MW406.62 g/mol
LogP3.93
Rot. Bonds3

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

(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one (PubChem CID 135699340) has the molecular formula C16H9BrClN3O3 and a molecular weight of 406.62 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
PubChem CID135699340
Molecular FormulaC16H9BrClN3O3
Molecular Weight406.62 g/mol
Exact Mass404.95
IUPAC Name(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C16H9BrClN3O3/c17-11-4-1-9(2-5-11)7-13-16(22)20-15(19-13)10-3-6-12(18)14(8-10)21(23)24/h1-8H,(H,19,20,22)/b13-7-
InChIKeyZVFPSSGBGGKWTE-QPEQYQDCSA-N
XLogP3.93
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 53.93
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
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-1H-imidazol-5-one
CID 135500373
4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one
CID 136665608
2-(4-bromophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1H-imidazol-5-one
CID 135504837
(4E)-2-(4-chlorophenyl)-4-[(4-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136893629
(4E)-4-[(3-bromophenyl)methylidene]-2-(3,4-difluorophenyl)-1H-imidazol-5-one
CID 136894651
(4E)-2-(3-chlorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1H-imidazol-5-one
CID 136894052
(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 1418911
(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 18528336
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379699
5-(4-bromophenyl)-2-(4-chloro-3-nitrophenyl)-1H-imidazole
CID 143152406
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662435

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one (CID 135699340) is (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one is O=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one?
The InChIKey is ZVFPSSGBGGKWTE-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H9BrClN3O3/c17-11-4-1-9(2-5-11)7-13-16(22)20-15(19-13)10-3-6-12(18)14(8-10)21(23)24/h1-8H,(H,19,20,22)/b13-7-.
What are the key properties of (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one?
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one has a molecular weight of 406.62 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one is sourced from PubChem (CID 135699340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).