pyridin-3-yl 4-cyano-4-phenylbutanoate

C16H14N2O2 — CID 90242202

IUPACpyridin-3-yl 4-cyano-4-phenylbutanoate
SMILESN#CC(CCC(=O)Oc1cccnc1)c1ccccc1
InChIInChI=1S/C16H14N2O2/c17-11-14(13-5-2-1-3-6-13)8-9-16(19)20-15-7-4-10-18-12-15/h1-7,10,12,14H,8-9H2
InChIKeyOLCTVMNSOBICMX-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.07
Rot. Bonds5

About pyridin-3-yl 4-cyano-4-phenylbutanoate

pyridin-3-yl 4-cyano-4-phenylbutanoate (PubChem CID 90242202) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is pyridin-3-yl 4-cyano-4-phenylbutanoate.

Molecular Properties

Compound Namepyridin-3-yl 4-cyano-4-phenylbutanoate
PubChem CID90242202
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Namepyridin-3-yl 4-cyano-4-phenylbutanoate
SMILESN#CC(CCC(=O)Oc1cccnc1)c1ccccc1
InChIInChI=1S/C16H14N2O2/c17-11-14(13-5-2-1-3-6-13)8-9-16(19)20-15-7-4-10-18-12-15/h1-7,10,12,14H,8-9H2
InChIKeyOLCTVMNSOBICMX-UHFFFAOYSA-N
XLogP3.07
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

chloro 4-cyano-4-phenylbutanoate
CID 174411530
3-diphenoxyphosphanyl-2-pyridin-3-ylpropanenitrile
CID 141470962
methyl 4-(4-aminophenyl)-4-cyanobutanoate
CID 102500979
pyridin-3-yl 2-pyridin-3-ylacetate
CID 142079829
2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile
CID 139700241
(2S,4S)-4-phenyl-2-pyridin-3-ylhexanenitrile
CID 129384028
4-phenyl-2-pyridin-3-ylhexanenitrile
CID 11658866
[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate
CID 134344429
(2R,4S)-4-phenyl-2-pyridin-3-ylpentanenitrile
CID 129364962
phenyl (3R)-3-cyclopropyl-3-pyridin-3-ylpropanoate
CID 161388119
pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate
CID 59687422
pyridin-3-yl (3S)-3-benzylsulfanylbutanoate
CID 135044758

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-cyano-4-phenylbutanoate?
The IUPAC name of pyridin-3-yl 4-cyano-4-phenylbutanoate (CID 90242202) is pyridin-3-yl 4-cyano-4-phenylbutanoate.
What is the SMILES notation for pyridin-3-yl 4-cyano-4-phenylbutanoate?
The canonical SMILES for pyridin-3-yl 4-cyano-4-phenylbutanoate is N#CC(CCC(=O)Oc1cccnc1)c1ccccc1.
What is the InChIKey of pyridin-3-yl 4-cyano-4-phenylbutanoate?
The InChIKey is OLCTVMNSOBICMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-11-14(13-5-2-1-3-6-13)8-9-16(19)20-15-7-4-10-18-12-15/h1-7,10,12,14H,8-9H2.
What are the key properties of pyridin-3-yl 4-cyano-4-phenylbutanoate?
pyridin-3-yl 4-cyano-4-phenylbutanoate has a molecular weight of 266.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-cyano-4-phenylbutanoate is sourced from PubChem (CID 90242202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).