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

C17H15NO3 — CID 115481169

IUPAC3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile
SMILESN#Cc1cccc(C(O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C17H15NO3/c18-11-12-3-1-4-13(9-12)17(19)14-5-6-15-16(10-14)21-8-2-7-20-15/h1,3-6,9-10,17,19H,2,7-8H2
InChIKeyRABIVBMQVAQOHU-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.80
Rot. Bonds2

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

3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile (PubChem CID 115481169) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile
PubChem CID115481169
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile
SMILESN#Cc1cccc(C(O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C17H15NO3/c18-11-12-3-1-4-13(9-12)17(19)14-5-6-15-16(10-14)21-8-2-7-20-15/h1,3-6,9-10,17,19H,2,7-8H2
InChIKeyRABIVBMQVAQOHU-UHFFFAOYSA-N
XLogP2.80
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
CID 61101436
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
CID 114601548
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
CID 119110773
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol
CID 102646519
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol
CID 114993128

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile?
The IUPAC name of 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile (CID 115481169) is 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile.
What is the SMILES notation for 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile?
The canonical SMILES for 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile is N#Cc1cccc(C(O)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile?
The InChIKey is RABIVBMQVAQOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c18-11-12-3-1-4-13(9-12)17(19)14-5-6-15-16(10-14)21-8-2-7-20-15/h1,3-6,9-10,17,19H,2,7-8H2.
What are the key properties of 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile?
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile has a molecular weight of 281.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile is sourced from PubChem (CID 115481169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).