3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile

C12H14N4 — CID 176569213

IUPAC3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile
SMILESN#Cc1c[nH]c2c1NCC2C1=CCCNC1
InChIInChI=1S/C12H14N4/c13-4-9-6-15-12-10(7-16-11(9)12)8-2-1-3-14-5-8/h2,6,10,14-16H,1,3,5,7H2
InChIKeyYFILJTGDGJESJT-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.32
Rot. Bonds1

About 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile

3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile (PubChem CID 176569213) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile.

Molecular Properties

Compound Name3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile
PubChem CID176569213
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile
SMILESN#Cc1c[nH]c2c1NCC2C1=CCCNC1
InChIInChI=1S/C12H14N4/c13-4-9-6-15-12-10(7-16-11(9)12)8-2-1-3-14-5-8/h2,6,10,14-16H,1,3,5,7H2
InChIKeyYFILJTGDGJESJT-UHFFFAOYSA-N
XLogP1.32
TPSA63.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile
CID 131498324
3-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carbonitrile
CID 176569727
1,2,3,4,4a,5-hexahydroisoquinoline-7-carbonitrile
CID 153411022
2-oxo-1,3,4,5-tetrahydropyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 141181550
(7aR)-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine;dihydrochloride
CID 70230192
5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569251
5-ethynyl-1,2,3,6-tetrahydropyridine
CID 130534917
5-methyl-1,2,3,4,4a,5,6,7-octahydroisoquinoline
CID 175802551
4-(2-bromo-3-cyanophenyl)-6-(1,2,3,6-tetrahydropyridin-5-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583996
3-(azetidin-3-ylamino)pyridazine-4-carbonitrile
CID 80515096
2-oxo-5,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carbonitrile;hydrochloride
CID 91623813
5-amino-1-piperidin-3-ylpyrazole-4-carbonitrile;hydrochloride
CID 162313016

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile?
The IUPAC name of 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile (CID 176569213) is 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile.
What is the SMILES notation for 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile?
The canonical SMILES for 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile is N#Cc1c[nH]c2c1NCC2C1=CCCNC1.
What is the InChIKey of 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile?
The InChIKey is YFILJTGDGJESJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c13-4-9-6-15-12-10(7-16-11(9)12)8-2-1-3-14-5-8/h2,6,10,14-16H,1,3,5,7H2.
What are the key properties of 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile?
3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,4-tetrahydropyrrolo[3,2-b]pyrrole-6-carbonitrile is sourced from PubChem (CID 176569213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).