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

C14H14BrN3O — CID 107276822

IUPAC2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC3C(=O)NCC32)cc1Br
InChIInChI=1S/C14H14BrN3O/c15-12-6-10(4-3-9(12)7-16)18-5-1-2-11-13(18)8-17-14(11)19/h3-4,6,11,13H,1-2,5,8H2,(H,17,19)
InChIKeyQKORIDUTIMPHBW-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.04
Rot. Bonds1

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

2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile (PubChem CID 107276822) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
PubChem CID107276822
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC3C(=O)NCC32)cc1Br
InChIInChI=1S/C14H14BrN3O/c15-12-6-10(4-3-9(12)7-16)18-5-1-2-11-13(18)8-17-14(11)19/h3-4,6,11,13H,1-2,5,8H2,(H,17,19)
InChIKeyQKORIDUTIMPHBW-UHFFFAOYSA-N
XLogP2.04
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 103195603
3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridazine-4-carbonitrile
CID 103195560
3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile
CID 103469335
1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196323
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromobenzonitrile
CID 107280736
1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194527
1-[4-(1-aminoethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196462
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100684320
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 107276305
4,6-dimethyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbonitrile
CID 103195610
1-[2-(ethylamino)-4-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198642

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile (CID 107276822) is 2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile is N#Cc1ccc(N2CCCC3C(=O)NCC32)cc1Br.
What is the InChIKey of 2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile?
The InChIKey is QKORIDUTIMPHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-12-6-10(4-3-9(12)7-16)18-5-1-2-11-13(18)8-17-14(11)19/h3-4,6,11,13H,1-2,5,8H2,(H,17,19).
What are the key properties of 2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile?
2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile has a molecular weight of 320.19 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile is sourced from PubChem (CID 107276822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).