1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile

C13H13Cl2NO2 — CID 64904393

IUPAC1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H13Cl2NO2/c1-17-13(18-2)6-12(7-13,8-16)10-4-3-9(14)5-11(10)15/h3-5H,6-7H2,1-2H3
InChIKeyHZMIERODQUHEIB-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.54
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile

1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile (PubChem CID 64904393) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
PubChem CID64904393
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H13Cl2NO2/c1-17-13(18-2)6-12(7-13,8-16)10-4-3-9(14)5-11(10)15/h3-5H,6-7H2,1-2H3
InChIKeyHZMIERODQUHEIB-UHFFFAOYSA-N
XLogP3.54
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,4-dichlorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile (CID 64904393) is 1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The InChIKey is HZMIERODQUHEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-17-13(18-2)6-12(7-13,8-16)10-4-3-9(14)5-11(10)15/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile has a molecular weight of 286.16 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 64904393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).