2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile

C14H17N3 — CID 66212028

IUPAC2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CC3CNCC3C2)c1
InChIInChI=1S/C14H17N3/c1-10-2-3-11(5-15)14(4-10)17-8-12-6-16-7-13(12)9-17/h2-4,12-13,16H,6-9H2,1H3
InChIKeyJNMVLTMMGLAYAH-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.52
Rot. Bonds1

About 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile (PubChem CID 66212028) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile
PubChem CID66212028
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CC3CNCC3C2)c1
InChIInChI=1S/C14H17N3/c1-10-2-3-11(5-15)14(4-10)17-8-12-6-16-7-13(12)9-17/h2-4,12-13,16H,6-9H2,1H3
InChIKeyJNMVLTMMGLAYAH-UHFFFAOYSA-N
XLogP1.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile?
The IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile (CID 66212028) is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile?
The canonical SMILES for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile is Cc1ccc(C#N)c(N2CC3CNCC3C2)c1.
What is the InChIKey of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile?
The InChIKey is JNMVLTMMGLAYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-10-2-3-11(5-15)14(4-10)17-8-12-6-16-7-13(12)9-17/h2-4,12-13,16H,6-9H2,1H3.
What are the key properties of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile?
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile has a molecular weight of 227.31 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methylbenzonitrile is sourced from PubChem (CID 66212028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).