4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile

C16H19NO4 — CID 79125493

IUPAC4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile
SMILESN#CC1(C(O)c2ccc3c(c2)OCCCO3)CCOCC1
InChIInChI=1S/C16H19NO4/c17-11-16(4-8-19-9-5-16)15(18)12-2-3-13-14(10-12)21-7-1-6-20-13/h2-3,10,15,18H,1,4-9H2
InChIKeyADVVKNSUBCLUOS-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.20
Rot. Bonds2

About 4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile

4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile (PubChem CID 79125493) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile
PubChem CID79125493
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile
SMILESN#CC1(C(O)c2ccc3c(c2)OCCCO3)CCOCC1
InChIInChI=1S/C16H19NO4/c17-11-16(4-8-19-9-5-16)15(18)12-2-3-13-14(10-12)21-7-1-6-20-13/h2-3,10,15,18H,1,4-9H2
InChIKeyADVVKNSUBCLUOS-UHFFFAOYSA-N
XLogP2.20
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79136687
4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 81441779
4-[(4-chloro-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79131998
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79136999
4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile
CID 79124522
1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958640
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 79124726
[3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 103716034
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79131559
3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol
CID 103904784
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile
CID 115481169

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile (CID 79125493) is 4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile is N#CC1(C(O)c2ccc3c(c2)OCCCO3)CCOCC1.
What is the InChIKey of 4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile?
The InChIKey is ADVVKNSUBCLUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c17-11-16(4-8-19-9-5-16)15(18)12-2-3-13-14(10-12)21-7-1-6-20-13/h2-3,10,15,18H,1,4-9H2.
What are the key properties of 4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile?
4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile has a molecular weight of 289.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 79125493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).