5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile

C18H17N3O2 — CID 125130980

IUPAC5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC[C@H]2c2cccc3c2OCCO3)cn1
InChIInChI=1S/C18H17N3O2/c19-11-13-6-7-14(12-20-13)21-8-2-4-16(21)15-3-1-5-17-18(15)23-10-9-22-17/h1,3,5-7,12,16H,2,4,8-10H2/t16-/m0/s1
InChIKeyPHGJJJUFHFAIMO-INIZCTEOSA-N
MW307.35 g/mol
LogP3.07
Rot. Bonds2

About 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile

5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 125130980) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID125130980
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC[C@H]2c2cccc3c2OCCO3)cn1
InChIInChI=1S/C18H17N3O2/c19-11-13-6-7-14(12-20-13)21-8-2-4-16(21)15-3-1-5-17-18(15)23-10-9-22-17/h1,3,5-7,12,16H,2,4,8-10H2/t16-/m0/s1
InChIKeyPHGJJJUFHFAIMO-INIZCTEOSA-N
XLogP3.07
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile (CID 125130980) is 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile is N#Cc1ccc(N2CCC[C@H]2c2cccc3c2OCCO3)cn1.
What is the InChIKey of 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is PHGJJJUFHFAIMO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-11-13-6-7-14(12-20-13)21-8-2-4-16(21)15-3-1-5-17-18(15)23-10-9-22-17/h1,3,5-7,12,16H,2,4,8-10H2/t16-/m0/s1.
What are the key properties of 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile?
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 307.35 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 125130980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).