5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile

C14H14ClN3 — CID 87915138

IUPAC5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile
SMILESN#Cc1cc(C2=CC[C@H]3CNC[C@H]3C2)cnc1Cl
InChIInChI=1S/C14H14ClN3/c15-14-11(5-16)4-13(8-18-14)9-1-2-10-6-17-7-12(10)3-9/h1,4,8,10,12,17H,2-3,6-7H2/t10-,12+/m0/s1
InChIKeyDLHPAOXFHSPBIS-CMPLNLGQSA-N
MW259.74 g/mol
LogP2.62
Rot. Bonds1

About 5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile

5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile (PubChem CID 87915138) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile
PubChem CID87915138
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile
SMILESN#Cc1cc(C2=CC[C@H]3CNC[C@H]3C2)cnc1Cl
InChIInChI=1S/C14H14ClN3/c15-14-11(5-16)4-13(8-18-14)9-1-2-10-6-17-7-12(10)3-9/h1,4,8,10,12,17H,2-3,6-7H2/t10-,12+/m0/s1
InChIKeyDLHPAOXFHSPBIS-CMPLNLGQSA-N
XLogP2.62
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(1S,5S)-6-azabicyclo[3.2.0]hept-3-en-3-yl]-2-chloropyridine-3-carbonitrile
CID 87915196
5-[(1R,5R)-6-azabicyclo[3.2.0]hept-2-en-3-yl]-2-chloropyridine-3-carbonitrile
CID 87914946
5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile
CID 87915307
2-chloro-5-(3,4,5-trichlorophenyl)pyridine-3-carbonitrile
CID 118994258
2-chloro-5-(2,6-dimethyl-4-pyridinyl)pyridine-3-carbonitrile
CID 20517022
2-chloro-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 82120608
(3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 87915525
5-(6-amino-3-pyridinyl)-2-chloropyridine-3-carbonitrile
CID 171351160
2-chloro-5-(2,5-dichlorophenyl)pyridine-3-carbonitrile
CID 133094822
2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid
CID 90880690
5-[(1R,5S)-6-azabicyclo[3.2.0]hept-3-en-4-yl]-2-bromopyridine-3-carbonitrile
CID 87915553
5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile
CID 10242255

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile?
The IUPAC name of 5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile (CID 87915138) is 5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile?
The canonical SMILES for 5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile is N#Cc1cc(C2=CC[C@H]3CNC[C@H]3C2)cnc1Cl.
What is the InChIKey of 5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile?
The InChIKey is DLHPAOXFHSPBIS-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H14ClN3/c15-14-11(5-16)4-13(8-18-14)9-1-2-10-6-17-7-12(10)3-9/h1,4,8,10,12,17H,2-3,6-7H2/t10-,12+/m0/s1.
What are the key properties of 5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile?
5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile has a molecular weight of 259.74 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile is sourced from PubChem (CID 87915138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).