(2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile

C10H14N2O — CID 100989931

IUPAC(2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile
SMILESC[C@@H]1C[C@@H]2[C@@H](CC(C#N)=CN2C)O1
InChIInChI=1S/C10H14N2O/c1-7-3-9-10(13-7)4-8(5-11)6-12(9)2/h6-7,9-10H,3-4H2,1-2H3/t7-,9-,10-/m1/s1
InChIKeyUIBXFSNUJDTTMJ-SZEHBUNVSA-N
MW178.23 g/mol
LogP1.28
Rot. Bonds

About (2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile

(2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile (PubChem CID 100989931) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is (2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name(2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile
PubChem CID100989931
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name(2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile
SMILESC[C@@H]1C[C@@H]2[C@@H](CC(C#N)=CN2C)O1
InChIInChI=1S/C10H14N2O/c1-7-3-9-10(13-7)4-8(5-11)6-12(9)2/h6-7,9-10H,3-4H2,1-2H3/t7-,9-,10-/m1/s1
InChIKeyUIBXFSNUJDTTMJ-SZEHBUNVSA-N
XLogP1.28
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of (2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile (CID 100989931) is (2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for (2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for (2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile is C[C@@H]1C[C@@H]2[C@@H](CC(C#N)=CN2C)O1.
What is the InChIKey of (2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile?
The InChIKey is UIBXFSNUJDTTMJ-SZEHBUNVSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7-3-9-10(13-7)4-8(5-11)6-12(9)2/h6-7,9-10H,3-4H2,1-2H3/t7-,9-,10-/m1/s1.
What are the key properties of (2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile?
(2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile has a molecular weight of 178.23 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aR)-2,4-dimethyl-3,3a,7,7a-tetrahydro-2H-furo[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 100989931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).