3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile

C12H18N2O2 — CID 121204294

IUPAC3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC2CCCCC2(CO)C1
InChIInChI=1S/C12H18N2O2/c13-6-4-11(16)14-7-10-3-1-2-5-12(10,8-14)9-15/h10,15H,1-5,7-9H2
InChIKeyVKTGJBVXUIAQKS-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.91
Rot. Bonds2

About 3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile

3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile (PubChem CID 121204294) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile
PubChem CID121204294
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC2CCCCC2(CO)C1
InChIInChI=1S/C12H18N2O2/c13-6-4-11(16)14-7-10-3-1-2-5-12(10,8-14)9-15/h10,15H,1-5,7-9H2
InChIKeyVKTGJBVXUIAQKS-UHFFFAOYSA-N
XLogP0.91
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile (CID 121204294) is 3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile is N#CCC(=O)N1CC2CCCCC2(CO)C1.
What is the InChIKey of 3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile?
The InChIKey is VKTGJBVXUIAQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c13-6-4-11(16)14-7-10-3-1-2-5-12(10,8-14)9-15/h10,15H,1-5,7-9H2.
What are the key properties of 3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile?
3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile has a molecular weight of 222.29 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 121204294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).