2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride

C21H19ClN2O3 — CID 22622640

IUPAC2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)C1CN(Cc3ccc4c(c3)OC=CO4)CC1CO2
InChIInChI=1S/C21H18N2O3.ClH/c22-9-14-1-3-19-17(7-14)18-12-23(11-16(18)13-26-19)10-15-2-4-20-21(8-15)25-6-5-24-20;/h1-8,16,18H,10-13H2;1H
InChIKeyQEQUADRXXVNFJH-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.83
Rot. Bonds2

About 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride

2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride (PubChem CID 22622640) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
PubChem CID22622640
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)C1CN(Cc3ccc4c(c3)OC=CO4)CC1CO2
InChIInChI=1S/C21H18N2O3.ClH/c22-9-14-1-3-19-17(7-14)18-12-23(11-16(18)13-26-19)10-15-2-4-20-21(8-15)25-6-5-24-20;/h1-8,16,18H,10-13H2;1H
InChIKeyQEQUADRXXVNFJH-UHFFFAOYSA-N
XLogP3.83
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride with MolForge

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Related Compounds

[3-(Aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
CID 138455182
2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 18702006
(3aS,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 18715674
(3aS,9bR)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 18715682
2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 19694453
2-propyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 22376257
2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 22622605
(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 22876327
(3aR,9bS)-2-[(4-fluorophenyl)methyl]-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
CID 44305156
2-[[2,3-Dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-5-methyl-4-propan-2-ylphenol
CID 9503551
2-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl]-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
CID 10622156
2-benzyl-8-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 19694408

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?
The IUPAC name of 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride (CID 22622640) is 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride.
What is the SMILES notation for 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?
The canonical SMILES for 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride is Cl.N#Cc1ccc2c(c1)C1CN(Cc3ccc4c(c3)OC=CO4)CC1CO2.
What is the InChIKey of 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?
The InChIKey is QEQUADRXXVNFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3.ClH/c22-9-14-1-3-19-17(7-14)18-12-23(11-16(18)13-26-19)10-15-2-4-20-21(8-15)25-6-5-24-20;/h1-8,16,18H,10-13H2;1H.
What are the key properties of 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride?
2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride has a molecular weight of 382.85 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-benzodioxin-6-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile;hydrochloride is sourced from PubChem (CID 22622640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).