5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile

C14H17N3O — CID 71861409

IUPAC5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CC3CCCCC3C2)c1
InChIInChI=1S/C14H17N3O/c15-6-10-5-13(16-7-10)14(18)17-8-11-3-1-2-4-12(11)9-17/h5,7,11-12,16H,1-4,8-9H2
InChIKeyNDKVIKJCDLOQEI-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.15
Rot. Bonds1

About 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile

5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile (PubChem CID 71861409) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile
PubChem CID71861409
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CC3CCCCC3C2)c1
InChIInChI=1S/C14H17N3O/c15-6-10-5-13(16-7-10)14(18)17-8-11-3-1-2-4-12(11)9-17/h5,7,11-12,16H,1-4,8-9H2
InChIKeyNDKVIKJCDLOQEI-UHFFFAOYSA-N
XLogP2.15
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile (CID 71861409) is 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(C(=O)N2CC3CCCCC3C2)c1.
What is the InChIKey of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is NDKVIKJCDLOQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-6-10-5-13(16-7-10)14(18)17-8-11-3-1-2-4-12(11)9-17/h5,7,11-12,16H,1-4,8-9H2.
What are the key properties of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile?
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 71861409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).