2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile

C15H10ClNO3 — CID 62493397

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClNO3/c16-12-2-4-13(11(6-12)7-17)18-8-10-1-3-14-15(5-10)20-9-19-14/h1-6H,8-9H2
InChIKeyXLGUUACRIXRFDV-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.52
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile

2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile (PubChem CID 62493397) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile
PubChem CID62493397
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClNO3/c16-12-2-4-13(11(6-12)7-17)18-8-10-1-3-14-15(5-10)20-9-19-14/h1-6H,8-9H2
InChIKeyXLGUUACRIXRFDV-UHFFFAOYSA-N
XLogP3.52
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile 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

2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
CID 62494738
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 63092157
5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
CID 7509245
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarboximidamide
CID 63094208
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]methanamine;hydrochloride
CID 17057006
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494
5-chloro-2-(furan-2-ylmethoxy)benzonitrile
CID 22661920
5-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882586
2-[(4-aminophenyl)methoxy]-4-chlorobenzonitrile
CID 63082961
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile (CID 62493397) is 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile?
The InChIKey is XLGUUACRIXRFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c16-12-2-4-13(11(6-12)7-17)18-8-10-1-3-14-15(5-10)20-9-19-14/h1-6H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile?
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile has a molecular weight of 287.70 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile is sourced from PubChem (CID 62493397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).