3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile

C18H15N3O — CID 13339473

IUPAC3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile
SMILESCN(C)/C=C1\C(=O)N(c2cccc(C#N)c2)c2ccccc21
InChIInChI=1S/C18H15N3O/c1-20(2)12-16-15-8-3-4-9-17(15)21(18(16)22)14-7-5-6-13(10-14)11-19/h3-10,12H,1-2H3/b16-12-
InChIKeyAEVKVYMKBXAAQU-VBKFSLOCSA-N
MW289.34 g/mol
LogP3.14
Rot. Bonds2

About 3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile

3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile (PubChem CID 13339473) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile
PubChem CID13339473
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile
SMILESCN(C)/C=C1\C(=O)N(c2cccc(C#N)c2)c2ccccc21
InChIInChI=1S/C18H15N3O/c1-20(2)12-16-15-8-3-4-9-17(15)21(18(16)22)14-7-5-6-13(10-14)11-19/h3-10,12H,1-2H3/b16-12-
InChIKeyAEVKVYMKBXAAQU-VBKFSLOCSA-N
XLogP3.14
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile?
The IUPAC name of 3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile (CID 13339473) is 3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile.
What is the SMILES notation for 3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile?
The canonical SMILES for 3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile is CN(C)/C=C1\C(=O)N(c2cccc(C#N)c2)c2ccccc21.
What is the InChIKey of 3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile?
The InChIKey is AEVKVYMKBXAAQU-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H15N3O/c1-20(2)12-16-15-8-3-4-9-17(15)21(18(16)22)14-7-5-6-13(10-14)11-19/h3-10,12H,1-2H3/b16-12-.
What are the key properties of 3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile?
3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile has a molecular weight of 289.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-3-(dimethylaminomethylidene)-2-oxoindol-1-yl]benzonitrile is sourced from PubChem (CID 13339473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).