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

C12H19N7 — CID 71892465

IUPAC3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile
SMILESCn1nnnc1N1CCCC2CN(CCC#N)CC21
InChIInChI=1S/C12H19N7/c1-17-12(14-15-16-17)19-7-2-4-10-8-18(6-3-5-13)9-11(10)19/h10-11H,2-4,6-9H2,1H3
InChIKeyMECVGXPTZYUEIW-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.02
Rot. Bonds3

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

3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile (PubChem CID 71892465) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile
PubChem CID71892465
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile
SMILESCn1nnnc1N1CCCC2CN(CCC#N)CC21
InChIInChI=1S/C12H19N7/c1-17-12(14-15-16-17)19-7-2-4-10-8-18(6-3-5-13)9-11(10)19/h10-11H,2-4,6-9H2,1H3
InChIKeyMECVGXPTZYUEIW-UHFFFAOYSA-N
XLogP0.02
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile?
The IUPAC name of 3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile (CID 71892465) is 3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile.
What is the SMILES notation for 3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile?
The canonical SMILES for 3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile is Cn1nnnc1N1CCCC2CN(CCC#N)CC21.
What is the InChIKey of 3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile?
The InChIKey is MECVGXPTZYUEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7/c1-17-12(14-15-16-17)19-7-2-4-10-8-18(6-3-5-13)9-11(10)19/h10-11H,2-4,6-9H2,1H3.
What are the key properties of 3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile?
3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile has a molecular weight of 261.33 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methyltetrazol-5-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]propanenitrile is sourced from PubChem (CID 71892465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).