(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile

C9H12N2O — CID 131082143

IUPAC(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile
SMILESCc1cc([C@@H](N)CC#N)oc1C
InChIInChI=1S/C9H12N2O/c1-6-5-9(12-7(6)2)8(11)3-4-10/h5,8H,3,11H2,1-2H3/t8-/m0/s1
InChIKeyPJJDJMCZUNKLIA-QMMMGPOBSA-N
MW164.21 g/mol
LogP1.81
Rot. Bonds2

About (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile

(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile (PubChem CID 131082143) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile
PubChem CID131082143
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile
SMILESCc1cc([C@@H](N)CC#N)oc1C
InChIInChI=1S/C9H12N2O/c1-6-5-9(12-7(6)2)8(11)3-4-10/h5,8H,3,11H2,1-2H3/t8-/m0/s1
InChIKeyPJJDJMCZUNKLIA-QMMMGPOBSA-N
XLogP1.81
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile (CID 131082143) is (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile is Cc1cc([C@@H](N)CC#N)oc1C.
What is the InChIKey of (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile?
The InChIKey is PJJDJMCZUNKLIA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N2O/c1-6-5-9(12-7(6)2)8(11)3-4-10/h5,8H,3,11H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile?
(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile has a molecular weight of 164.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanenitrile is sourced from PubChem (CID 131082143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).