(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile

C12H8N2O2 — CID 2321213

IUPAC(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1ccco1)c1ccccn1
InChIInChI=1S/C12H8N2O2/c13-8-9(10-4-1-2-6-14-10)12(15)11-5-3-7-16-11/h1-7,9H/t9-/m1/s1
InChIKeyQSDNWEJECKQAQI-SECBINFHSA-N
MW212.21 g/mol
LogP2.16
Rot. Bonds3

About (2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile

(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 2321213) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is (2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID2321213
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1ccco1)c1ccccn1
InChIInChI=1S/C12H8N2O2/c13-8-9(10-4-1-2-6-14-10)12(15)11-5-3-7-16-11/h1-7,9H/t9-/m1/s1
InChIKeyQSDNWEJECKQAQI-SECBINFHSA-N
XLogP2.16
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94101217
3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108174
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 80521115
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339
3-(1,3-benzodioxol-5-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108196
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
CID 3528141
(2S)-3-oxo-3-(3-phenoxyphenyl)-2-pyridin-2-ylpropanenitrile
CID 40647060
3-(2-chloro-6-fluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908809
3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62829603
2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 4963176

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of (2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile (CID 2321213) is (2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for (2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for (2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile is N#C[C@@H](C(=O)c1ccco1)c1ccccn1.
What is the InChIKey of (2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is QSDNWEJECKQAQI-SECBINFHSA-N. The full InChI is InChI=1S/C12H8N2O2/c13-8-9(10-4-1-2-6-14-10)12(15)11-5-3-7-16-11/h1-7,9H/t9-/m1/s1.
What are the key properties of (2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile?
(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 212.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 2321213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).