2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile

C13H14N2O — CID 18348745

IUPAC2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile
SMILESN#CC1=CC=C2OCC3CNCCC3=C2C1
InChIInChI=1S/C13H14N2O/c14-6-9-1-2-13-12(5-9)11-3-4-15-7-10(11)8-16-13/h1-2,10,15H,3-5,7-8H2
InChIKeyKATGAIPSGWQIIP-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.66
Rot. Bonds

About 2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile

2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile (PubChem CID 18348745) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile.

Molecular Properties

Compound Name2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile
PubChem CID18348745
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile
SMILESN#CC1=CC=C2OCC3CNCCC3=C2C1
InChIInChI=1S/C13H14N2O/c14-6-9-1-2-13-12(5-9)11-3-4-15-7-10(11)8-16-13/h1-2,10,15H,3-5,7-8H2
InChIKeyKATGAIPSGWQIIP-UHFFFAOYSA-N
XLogP1.66
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 141286933
3-(4aH-benzo[c]chromen-6-yl)piperidine
CID 153748088
2,3,4,4a,5,6a-hexahydro-1H-chromeno[3,4-c]pyridine
CID 153919115
3-[(6-Methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine
CID 166104786

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile?
The IUPAC name of 2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile (CID 18348745) is 2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile.
What is the SMILES notation for 2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile?
The canonical SMILES for 2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile is N#CC1=CC=C2OCC3CNCCC3=C2C1.
What is the InChIKey of 2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile?
The InChIKey is KATGAIPSGWQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c14-6-9-1-2-13-12(5-9)11-3-4-15-7-10(11)8-16-13/h1-2,10,15H,3-5,7-8H2.
What are the key properties of 2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile?
2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,10-hexahydro-1H-chromeno[3,4-c]pyridine-9-carbonitrile is sourced from PubChem (CID 18348745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).