2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile

C14H17N3O — CID 100900398

IUPAC2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N[C@@H]1CCC[C@H]2OCC[C@@H]12
InChIInChI=1S/C14H17N3O/c15-9-10-3-2-7-16-14(10)17-12-4-1-5-13-11(12)6-8-18-13/h2-3,7,11-13H,1,4-6,8H2,(H,16,17)/t11-,12+,13+/m0/s1
InChIKeyMCTSXXWTWACOEZ-YNEHKIRRSA-N
MW243.31 g/mol
LogP2.32
Rot. Bonds2

About 2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile

2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile (PubChem CID 100900398) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile
PubChem CID100900398
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N[C@@H]1CCC[C@H]2OCC[C@@H]12
InChIInChI=1S/C14H17N3O/c15-9-10-3-2-7-16-14(10)17-12-4-1-5-13-11(12)6-8-18-13/h2-3,7,11-13H,1,4-6,8H2,(H,16,17)/t11-,12+,13+/m0/s1
InChIKeyMCTSXXWTWACOEZ-YNEHKIRRSA-N
XLogP2.32
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile (CID 100900398) is 2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile is N#Cc1cccnc1N[C@@H]1CCC[C@H]2OCC[C@@H]12.
What is the InChIKey of 2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile?
The InChIKey is MCTSXXWTWACOEZ-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H17N3O/c15-9-10-3-2-7-16-14(10)17-12-4-1-5-13-11(12)6-8-18-13/h2-3,7,11-13H,1,4-6,8H2,(H,16,17)/t11-,12+,13+/m0/s1.
What are the key properties of 2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile?
2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 100900398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).