1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile

C15H17NO4 — CID 64906048

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H17NO4/c1-17-15(18-2)8-14(9-15,10-16)11-3-4-12-13(7-11)20-6-5-19-12/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyJSUDYFUAERHKMU-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.00
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile (PubChem CID 64906048) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile
PubChem CID64906048
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H17NO4/c1-17-15(18-2)8-14(9-15,10-16)11-3-4-12-13(7-11)20-6-5-19-12/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyJSUDYFUAERHKMU-UHFFFAOYSA-N
XLogP2.00
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile 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

1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
CID 64904393
1-(1,3-benzodioxol-5-yl)-3-phenylcyclobutane-1-carbonitrile
CID 65016806
6-(2-methyl-1,3-dioxan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82129515
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate
CID 66438053
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylcyclopropane-1-carbonitrile
CID 116841966
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanol
CID 83690712
2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile
CID 159018024
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile
CID 117034778
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671
3,3-dimethoxy-1-(2-prop-1-en-2-ylphenyl)cyclobutane-1-carbonitrile
CID 167456449
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198757

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile (CID 64906048) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The InChIKey is JSUDYFUAERHKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-17-15(18-2)8-14(9-15,10-16)11-3-4-12-13(7-11)20-6-5-19-12/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile has a molecular weight of 275.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 64906048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).