(4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one

C16H10ClN3O3 — CID 135699336

IUPAC(4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccccc1
InChIInChI=1S/C16H10ClN3O3/c17-12-7-6-11(9-14(12)20(22)23)15-18-13(16(21)19-15)8-10-4-2-1-3-5-10/h1-9H,(H,18,19,21)/b13-8-
InChIKeyGCBUKMDODDCWTO-JYRVWZFOSA-N
MW327.73 g/mol
LogP3.17
Rot. Bonds3

About (4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one

(4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one (PubChem CID 135699336) has the molecular formula C16H10ClN3O3 and a molecular weight of 327.73 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
PubChem CID135699336
Molecular FormulaC16H10ClN3O3
Molecular Weight327.73 g/mol
Exact Mass327.04
IUPAC Name(4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccccc1
InChIInChI=1S/C16H10ClN3O3/c17-12-7-6-11(9-14(12)20(22)23)15-18-13(16(21)19-15)8-10-4-2-1-3-5-10/h1-9H,(H,18,19,21)/b13-8-
InChIKeyGCBUKMDODDCWTO-JYRVWZFOSA-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-[(4-bromophenyl)methylidene]-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one
CID 135699340
4-[(4-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1H-imidazol-5-one
CID 136665608
4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
CID 4537965
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 18528336
2-(3-chlorophenyl)-4-[(3-phenoxyphenyl)methylidene]-1H-imidazol-5-one
CID 176914434
(4E)-2-(3-chlorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1H-imidazol-5-one
CID 136894052
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 1415273
(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 1418911
(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2-phenyl-1H-imidazol-5-one
CID 136895149
(4E)-2-(4-chlorophenyl)-4-[(4-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136893629
2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106118

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one (CID 135699336) is (4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one is O=C1NC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccccc1.
What is the InChIKey of (4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one?
The InChIKey is GCBUKMDODDCWTO-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H10ClN3O3/c17-12-7-6-11(9-14(12)20(22)23)15-18-13(16(21)19-15)8-10-4-2-1-3-5-10/h1-9H,(H,18,19,21)/b13-8-.
What are the key properties of (4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one?
(4Z)-4-benzylidene-2-(4-chloro-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 (4Z)-4-benzylidene-2-(4-chloro-3-nitrophenyl)-1H-imidazol-5-one is sourced from PubChem (CID 135699336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).