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

C15H16ClN3O — CID 103195680

IUPAC3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC3C(=O)NCC32)c(Cl)c1
InChIInChI=1S/C15H16ClN3O/c16-13-6-10(7-17)3-4-11(13)9-19-5-1-2-12-14(19)8-18-15(12)20/h3-4,6,12,14H,1-2,5,8-9H2,(H,18,20)
InChIKeyOPWMEOVROCHODR-UHFFFAOYSA-N
MW289.77 g/mol
LogP1.92
Rot. Bonds2

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

3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile (PubChem CID 103195680) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile
PubChem CID103195680
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC3C(=O)NCC32)c(Cl)c1
InChIInChI=1S/C15H16ClN3O/c16-13-6-10(7-17)3-4-11(13)9-19-5-1-2-12-14(19)8-18-15(12)20/h3-4,6,12,14H,1-2,5,8-9H2,(H,18,20)
InChIKeyOPWMEOVROCHODR-UHFFFAOYSA-N
XLogP1.92
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile with MolForge

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Related Compounds

1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194768
3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile
CID 113425611
2-[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]acetonitrile
CID 130840662
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103196650
1-[(2-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198113
2-chloro-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanenitrile
CID 103195714
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile
CID 103195778
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide
CID 103198399
3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 102665626
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile (CID 103195680) is 3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCCC3C(=O)NCC32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile?
The InChIKey is OPWMEOVROCHODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-13-6-10(7-17)3-4-11(13)9-19-5-1-2-12-14(19)8-18-15(12)20/h3-4,6,12,14H,1-2,5,8-9H2,(H,18,20).
What are the key properties of 3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile?
3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile has a molecular weight of 289.77 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 103195680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).