4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile

C16H9ClN2O — CID 2338594

IUPAC4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H9ClN2O/c17-12-5-6-15-13(8-12)14(16(20)19-15)7-10-1-3-11(9-18)4-2-10/h1-8H,(H,19,20)/b14-7-
InChIKeyAPPTVBLYAHHDHZ-AUWJEWJLSA-N
MW280.71 g/mol
LogP3.70
Rot. Bonds1

About 4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile

4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile (PubChem CID 2338594) has the molecular formula C16H9ClN2O and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
PubChem CID2338594
Molecular FormulaC16H9ClN2O
Molecular Weight280.71 g/mol
Exact Mass280.04
IUPAC Name4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C16H9ClN2O/c17-12-5-6-15-13(8-12)14(16(20)19-15)7-10-1-3-11(9-18)4-2-10/h1-8H,(H,19,20)/b14-7-
InChIKeyAPPTVBLYAHHDHZ-AUWJEWJLSA-N
XLogP3.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile
CID 57143169
3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4605716
3-[(4-chlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 56989643
5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 3498015
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
5-chloro-3-[(4-morpholin-4-ylphenyl)methylidene]-1H-indol-2-one
CID 3301155
5-chloro-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 5027354
5-chloro-3-[(3-fluorophenyl)methylidene]-1H-indol-2-one
CID 3252421
(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indole-5-carbonitrile
CID 10401954
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
(3Z)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 5398219

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile (CID 2338594) is 4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile is N#Cc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile?
The InChIKey is APPTVBLYAHHDHZ-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H9ClN2O/c17-12-5-6-15-13(8-12)14(16(20)19-15)7-10-1-3-11(9-18)4-2-10/h1-8H,(H,19,20)/b14-7-.
What are the key properties of 4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile?
4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile has a molecular weight of 280.71 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzonitrile is sourced from PubChem (CID 2338594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).