2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile

C16H14N2O2 — CID 164619301

IUPAC2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile
SMILESCC1(CC#N)c2cc3c(cc2Cn2cccc21)OCO3
InChIInChI=1S/C16H14N2O2/c1-16(4-5-17)12-8-14-13(19-10-20-14)7-11(12)9-18-6-2-3-15(16)18/h2-3,6-8H,4,9-10H2,1H3
InChIKeyONBGTLOVSMEFGJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.80
Rot. Bonds1

About 2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile

2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile (PubChem CID 164619301) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile.

Molecular Properties

Compound Name2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile
PubChem CID164619301
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile
SMILESCC1(CC#N)c2cc3c(cc2Cn2cccc21)OCO3
InChIInChI=1S/C16H14N2O2/c1-16(4-5-17)12-8-14-13(19-10-20-14)7-11(12)9-18-6-2-3-15(16)18/h2-3,6-8H,4,9-10H2,1H3
InChIKeyONBGTLOVSMEFGJ-UHFFFAOYSA-N
XLogP2.80
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Berberine
CID 2353
Coptisine
CID 72322
Berberine chloride
CID 12456
Berberine, sulfate
CID 5351462
Epiberberine
CID 160876
5,7-Dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-olate
CID 3738100
6,7-Dimethoxy-1-methylisoquinoline
CID 20725
Coptisine hydrochloride
CID 72321
15,16-Dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene
CID 5287653
6-Pyrrol-1-yl-1,3-benzodioxole-5-carbonitrile
CID 712991
2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 56640861
Trisphaeridine
CID 443684

Frequently Asked Questions

What is the IUPAC name of 2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile?
The IUPAC name of 2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile (CID 164619301) is 2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile.
What is the SMILES notation for 2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile?
The canonical SMILES for 2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile is CC1(CC#N)c2cc3c(cc2Cn2cccc21)OCO3.
What is the InChIKey of 2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile?
The InChIKey is ONBGTLOVSMEFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-16(4-5-17)12-8-14-13(19-10-20-14)7-11(12)9-18-6-2-3-15(16)18/h2-3,6-8H,4,9-10H2,1H3.
What are the key properties of 2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile?
2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methyl-5H-[1,3]benzodioxolo[5,6-f]indolizin-10-yl)acetonitrile is sourced from PubChem (CID 164619301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).