9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C15H17ClN2O — CID 82248577

IUPAC9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESN#CC1(N2CCCC2)CCCOc2c(Cl)cccc21
InChIInChI=1S/C15H17ClN2O/c16-13-6-3-5-12-14(13)19-10-4-7-15(12,11-17)18-8-1-2-9-18/h3,5-6H,1-2,4,7-10H2
InChIKeyWBWIYJVUOGFXCB-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.33
Rot. Bonds1

About 9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82248577) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82248577
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESN#CC1(N2CCCC2)CCCOc2c(Cl)cccc21
InChIInChI=1S/C15H17ClN2O/c16-13-6-3-5-12-14(13)19-10-4-7-15(12,11-17)18-8-1-2-9-18/h3,5-6H,1-2,4,7-10H2
InChIKeyWBWIYJVUOGFXCB-UHFFFAOYSA-N
XLogP3.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249744
9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247678
9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249833
8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247937
7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247503
1-morpholin-4-yl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43802963
9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid
CID 83672373
1-(2,6-dichlorophenyl)cyclopentane-1-carbonitrile
CID 28937665
5-fluoro-1-morpholin-4-yl-2,3-dihydroindene-1-carbonitrile
CID 116531861
2-chloro-6-(1-cyanocyclopropyl)benzoic acid
CID 129080548
(3S)-3-amino-3-(2-chlorophenyl)oxan-2-one
CID 146840720
4-(2,6-dichlorophenyl)-1-methylpiperidine-4-carbonitrile
CID 110431320

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82248577) is 9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is N#CC1(N2CCCC2)CCCOc2c(Cl)cccc21.
What is the InChIKey of 9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is WBWIYJVUOGFXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c16-13-6-3-5-12-14(13)19-10-4-7-15(12,11-17)18-8-1-2-9-18/h3,5-6H,1-2,4,7-10H2.
What are the key properties of 9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 276.77 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82248577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).