2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile

C10H14ClN3O — CID 103195714

IUPAC2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile
SMILESN#CC(Cl)CN1CCCC2C(=O)NCC21
InChIInChI=1S/C10H14ClN3O/c11-7(4-12)6-14-3-1-2-8-9(14)5-13-10(8)15/h7-9H,1-3,5-6H2,(H,13,15)
InChIKeyVMYAAWDCTBGNLO-UHFFFAOYSA-N
MW227.69 g/mol
LogP0.33
Rot. Bonds2

About 2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile

2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile (PubChem CID 103195714) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile
PubChem CID103195714
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile
SMILESN#CC(Cl)CN1CCCC2C(=O)NCC21
InChIInChI=1S/C10H14ClN3O/c11-7(4-12)6-14-3-1-2-8-9(14)5-13-10(8)15/h7-9H,1-3,5-6H2,(H,13,15)
InChIKeyVMYAAWDCTBGNLO-UHFFFAOYSA-N
XLogP0.33
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]acetonitrile
CID 130840662
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
2-(cyclopropylamino)-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)butanenitrile
CID 103198058
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonitrile
CID 103195519
1-(2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196944
3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile
CID 103195680
2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-2-phenylpropanenitrile
CID 103198031
1-(4-oxopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196988
1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196939
2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
CID 103198049
2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
CID 106804063

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile?
The IUPAC name of 2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile (CID 103195714) is 2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile.
What is the SMILES notation for 2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile?
The canonical SMILES for 2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile is N#CC(Cl)CN1CCCC2C(=O)NCC21.
What is the InChIKey of 2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile?
The InChIKey is VMYAAWDCTBGNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c11-7(4-12)6-14-3-1-2-8-9(14)5-13-10(8)15/h7-9H,1-3,5-6H2,(H,13,15).
What are the key properties of 2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile?
2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile has a molecular weight of 227.69 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile is sourced from PubChem (CID 103195714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).