3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile

C11H8N2O — CID 169483632

IUPAC3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile
SMILESN#CC=Cc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C11H8N2O/c12-5-1-2-8-3-4-10-9(6-8)7-11(14)13-10/h1-4,6H,7H2,(H,13,14)
InChIKeyBTFGPPCHLGRTPY-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.72
Rot. Bonds1

About 3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile

3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile (PubChem CID 169483632) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile
PubChem CID169483632
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile
SMILESN#CC=Cc1ccc2c(c1)CC(=O)N2
InChIInChI=1S/C11H8N2O/c12-5-1-2-8-3-4-10-9(6-8)7-11(14)13-10/h1-4,6H,7H2,(H,13,14)
InChIKeyBTFGPPCHLGRTPY-UHFFFAOYSA-N
XLogP1.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(chromium(3+));2-oxo-1,3-dihydroindole-5-carbaldehyde;tris(oxygen(2-))
CID 158929871
2-oxo-1,3-dihydroindole-5-carbonyl cyanide
CID 116918958
(Z)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile
CID 90448499
2-[(2-oxo-1,3-dihydroindol-5-yl)amino]acetonitrile
CID 115130733
ethane;5-methyl-1,3-dihydroindol-2-one
CID 91234498
2-(methylamino)-2-(2-oxo-1,3-dihydroindol-5-yl)acetonitrile
CID 116955002
2-(2-oxo-1,3-dihydroindol-5-yl)acetaldehyde
CID 116927299
(E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-3-yl]prop-2-enenitrile
CID 11326076
3-(2-oxo-1H-pyridin-4-yl)prop-2-enenitrile
CID 70089991
6-[(E)-3-aminoprop-1-enyl]-1,3-dihydroindol-2-one
CID 58443033
5-pyrrolidin-1-yl-1,3-dihydroindol-2-one
CID 23363883
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile (CID 169483632) is 3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile is N#CC=Cc1ccc2c(c1)CC(=O)N2.
What is the InChIKey of 3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile?
The InChIKey is BTFGPPCHLGRTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c12-5-1-2-8-3-4-10-9(6-8)7-11(14)13-10/h1-4,6H,7H2,(H,13,14).
What are the key properties of 3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile?
3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile has a molecular weight of 184.20 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169483632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).