3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile

C15H15N3O — CID 83209093

IUPAC3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1Cn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C15H15N3O/c16-7-14-12(4-2-6-17-14)9-18-8-11-3-1-5-15(19)13(11)10-18/h2,4,6,8,10,15,19H,1,3,5,9H2
InChIKeyFDTSPMSNNURQAK-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.17
Rot. Bonds2

About 3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile

3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile (PubChem CID 83209093) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile
PubChem CID83209093
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1Cn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C15H15N3O/c16-7-14-12(4-2-6-17-14)9-18-8-11-3-1-5-15(19)13(11)10-18/h2,4,6,8,10,15,19H,1,3,5,9H2
InChIKeyFDTSPMSNNURQAK-UHFFFAOYSA-N
XLogP2.17
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile (CID 83209093) is 3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1Cn1cc2c(c1)C(O)CCC2.
What is the InChIKey of 3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is FDTSPMSNNURQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c16-7-14-12(4-2-6-17-14)9-18-8-11-3-1-5-15(19)13(11)10-18/h2,4,6,8,10,15,19H,1,3,5,9H2.
What are the key properties of 3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile?
3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 83209093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).