3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile

C12H9NO2 — CID 83699699

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile
SMILESN#CC#Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H9NO2/c13-6-1-3-10-4-5-11-12(9-10)15-8-2-7-14-11/h4-5,9H,2,7-8H2
InChIKeyTVIUVLFWVPDYAB-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.72
Rot. Bonds

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile (PubChem CID 83699699) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile
PubChem CID83699699
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile
SMILESN#CC#Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H9NO2/c13-6-1-3-10-4-5-11-12(9-10)15-8-2-7-14-11/h4-5,9H,2,7-8H2
InChIKeyTVIUVLFWVPDYAB-UHFFFAOYSA-N
XLogP1.72
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
trimethyl-[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethynyl]silane
CID 15831450
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile
CID 115129413
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile
CID 115129114
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile
CID 115481169
2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
CID 84618320
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
CID 119110773
7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
CID 2776391
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
4-[[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755711

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile (CID 83699699) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile is N#CC#Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile?
The InChIKey is TVIUVLFWVPDYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c13-6-1-3-10-4-5-11-12(9-10)15-8-2-7-14-11/h4-5,9H,2,7-8H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile has a molecular weight of 199.21 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile is sourced from PubChem (CID 83699699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).