2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile

C15H17ClN2O2 — CID 43802766

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile
SMILESN#CC(c1cc(Cl)c2c(c1)OCCCO2)N1CCCC1
InChIInChI=1S/C15H17ClN2O2/c16-12-8-11(13(10-17)18-4-1-2-5-18)9-14-15(12)20-7-3-6-19-14/h8-9,13H,1-7H2
InChIKeyWPHPFNSZZHNDDW-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.16
Rot. Bonds2

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile (PubChem CID 43802766) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile
PubChem CID43802766
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile
SMILESN#CC(c1cc(Cl)c2c(c1)OCCCO2)N1CCCC1
InChIInChI=1S/C15H17ClN2O2/c16-12-8-11(13(10-17)18-4-1-2-5-18)9-14-15(12)20-7-3-6-19-14/h8-9,13H,1-7H2
InChIKeyWPHPFNSZZHNDDW-UHFFFAOYSA-N
XLogP3.16
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyacetonitrile
CID 66071932
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 61004926
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile
CID 43143762
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 62986904
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
CID 63895621
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol
CID 63975992
2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
CID 63702927
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile (CID 43802766) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile is N#CC(c1cc(Cl)c2c(c1)OCCCO2)N1CCCC1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile?
The InChIKey is WPHPFNSZZHNDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-12-8-11(13(10-17)18-4-1-2-5-18)9-14-15(12)20-7-3-6-19-14/h8-9,13H,1-7H2.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile has a molecular weight of 292.77 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile is sourced from PubChem (CID 43802766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).