(2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile

C15H16N2O — CID 6939141

IUPAC(2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile
SMILESN#C[C@@H](C(=O)c1ccccc1)C1=NCCCCC1
InChIInChI=1S/C15H16N2O/c16-11-13(14-9-5-2-6-10-17-14)15(18)12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-10H2/t13-/m1/s1
InChIKeyMZDFUNVRSVIFMZ-CYBMUJFWSA-N
MW240.31 g/mol
LogP3.02
Rot. Bonds3

About (2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile

(2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile (PubChem CID 6939141) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile
PubChem CID6939141
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile
SMILESN#C[C@@H](C(=O)c1ccccc1)C1=NCCCCC1
InChIInChI=1S/C15H16N2O/c16-11-13(14-9-5-2-6-10-17-14)15(18)12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-10H2/t13-/m1/s1
InChIKeyMZDFUNVRSVIFMZ-CYBMUJFWSA-N
XLogP3.02
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-[2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetyl]-2-pyridinyl]sulfanyl]acetic acid
CID 91063047
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
6-benzhydryl-2,3,4,5-tetrahydropyridine
CID 54250072
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile
CID 102344842
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
(2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile
CID 2330532
(2R)-2-(1H-benzimidazol-2-yl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetonitrile
CID 7070824
3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile
CID 60977430
(2R)-2-cyano-2-phenylacetic acid
CID 6999087

Frequently Asked Questions

What is the IUPAC name of (2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile?
The IUPAC name of (2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile (CID 6939141) is (2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile.
What is the SMILES notation for (2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile?
The canonical SMILES for (2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile is N#C[C@@H](C(=O)c1ccccc1)C1=NCCCCC1.
What is the InChIKey of (2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile?
The InChIKey is MZDFUNVRSVIFMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16N2O/c16-11-13(14-9-5-2-6-10-17-14)15(18)12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-10H2/t13-/m1/s1.
What are the key properties of (2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile?
(2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile has a molecular weight of 240.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile is sourced from PubChem (CID 6939141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).