1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile

C13H14ClNO2 — CID 64907105

IUPAC1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClNO2/c1-16-13(17-2)7-12(8-13,9-15)10-3-5-11(14)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyAWUGHXMDKKOACW-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.88
Rot. Bonds3

About 1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile

1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile (PubChem CID 64907105) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
PubChem CID64907105
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile
SMILESCOC1(OC)CC(C#N)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClNO2/c1-16-13(17-2)7-12(8-13,9-15)10-3-5-11(14)6-4-10/h3-6H,7-8H2,1-2H3
InChIKeyAWUGHXMDKKOACW-UHFFFAOYSA-N
XLogP2.88
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile (CID 64907105) is 1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile is COC1(OC)CC(C#N)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
The InChIKey is AWUGHXMDKKOACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-16-13(17-2)7-12(8-13,9-15)10-3-5-11(14)6-4-10/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile?
1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile has a molecular weight of 251.71 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3,3-dimethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 64907105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).