3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile

C15H20N4 — CID 66243804

IUPAC3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile
SMILESCC1(C)C2CNCC2CN1Cc1cccnc1C#N
InChIInChI=1S/C15H20N4/c1-15(2)13-8-17-7-12(13)10-19(15)9-11-4-3-5-18-14(11)6-16/h3-5,12-13,17H,7-10H2,1-2H3
InChIKeyDQAFPAHYAKETKT-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.38
Rot. Bonds2

About 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile

3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile (PubChem CID 66243804) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile
PubChem CID66243804
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile
SMILESCC1(C)C2CNCC2CN1Cc1cccnc1C#N
InChIInChI=1S/C15H20N4/c1-15(2)13-8-17-7-12(13)10-19(15)9-11-4-3-5-18-14(11)6-16/h3-5,12-13,17H,7-10H2,1-2H3
InChIKeyDQAFPAHYAKETKT-UHFFFAOYSA-N
XLogP1.38
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile (CID 66243804) is 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile is CC1(C)C2CNCC2CN1Cc1cccnc1C#N.
What is the InChIKey of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is DQAFPAHYAKETKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-15(2)13-8-17-7-12(13)10-19(15)9-11-4-3-5-18-14(11)6-16/h3-5,12-13,17H,7-10H2,1-2H3.
What are the key properties of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile?
3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 256.35 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 66243804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).