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

C12H11Cl2N — CID 66430332

IUPAC1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile
SMILESCC1CCC1(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N/c1-8-4-5-12(8,7-15)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5H2,1H3
InChIKeyDQSKTBOQBFILFU-UHFFFAOYSA-N
MW240.13 g/mol
LogP4.18
Rot. Bonds1

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

1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile (PubChem CID 66430332) has the molecular formula C12H11Cl2N and a molecular weight of 240.13 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile
PubChem CID66430332
Molecular FormulaC12H11Cl2N
Molecular Weight240.13 g/mol
Exact Mass239.03
IUPAC Name1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile
SMILESCC1CCC1(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N/c1-8-4-5-12(8,7-15)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5H2,1H3
InChIKeyDQSKTBOQBFILFU-UHFFFAOYSA-N
XLogP4.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile (CID 66430332) is 1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile is CC1CCC1(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile?
The InChIKey is DQSKTBOQBFILFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N/c1-8-4-5-12(8,7-15)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile?
1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile has a molecular weight of 240.13 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 66430332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).