(5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile

C13H14N2O — CID 102105318

IUPAC(5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile
SMILESN#C[C@]12CCCC[C@@]1(N)Oc1ccccc12
InChIInChI=1S/C13H14N2O/c14-9-12-7-3-4-8-13(12,15)16-11-6-2-1-5-10(11)12/h1-2,5-6H,3-4,7-8,15H2/t12-,13+/m0/s1
InChIKeyWKLIIPOCMXMSHA-QWHCGFSZSA-N
MW214.27 g/mol
LogP2.07
Rot. Bonds

About (5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile

(5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile (PubChem CID 102105318) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile.

Molecular Properties

Compound Name(5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile
PubChem CID102105318
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile
SMILESN#C[C@]12CCCC[C@@]1(N)Oc1ccccc12
InChIInChI=1S/C13H14N2O/c14-9-12-7-3-4-8-13(12,15)16-11-6-2-1-5-10(11)12/h1-2,5-6H,3-4,7-8,15H2/t12-,13+/m0/s1
InChIKeyWKLIIPOCMXMSHA-QWHCGFSZSA-N
XLogP2.07
TPSA59.04 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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile?
The IUPAC name of (5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile (CID 102105318) is (5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile.
What is the SMILES notation for (5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile?
The canonical SMILES for (5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile is N#C[C@]12CCCC[C@@]1(N)Oc1ccccc12.
What is the InChIKey of (5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile?
The InChIKey is WKLIIPOCMXMSHA-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H14N2O/c14-9-12-7-3-4-8-13(12,15)16-11-6-2-1-5-10(11)12/h1-2,5-6H,3-4,7-8,15H2/t12-,13+/m0/s1.
What are the key properties of (5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile?
(5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-5a-amino-6,7,8,9-tetrahydrodibenzofuran-9a-carbonitrile is sourced from PubChem (CID 102105318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).