1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile

C11H8ClNO — CID 58246301

IUPAC1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc(Cl)cc2)CC(=O)C1
InChIInChI=1S/C11H8ClNO/c12-9-3-1-8(2-4-9)11(7-13)5-10(14)6-11/h1-4H,5-6H2
InChIKeyBHTSVSBLYGFAQQ-UHFFFAOYSA-N
MW205.64 g/mol
LogP2.46
Rot. Bonds1

About 1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile

1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile (PubChem CID 58246301) has the molecular formula C11H8ClNO and a molecular weight of 205.64 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile
PubChem CID58246301
Molecular FormulaC11H8ClNO
Molecular Weight205.64 g/mol
Exact Mass205.03
IUPAC Name1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile
SMILESN#CC1(c2ccc(Cl)cc2)CC(=O)C1
InChIInChI=1S/C11H8ClNO/c12-9-3-1-8(2-4-9)11(7-13)5-10(14)6-11/h1-4H,5-6H2
InChIKeyBHTSVSBLYGFAQQ-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile (CID 58246301) is 1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile is N#CC1(c2ccc(Cl)cc2)CC(=O)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile?
The InChIKey is BHTSVSBLYGFAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO/c12-9-3-1-8(2-4-9)11(7-13)5-10(14)6-11/h1-4H,5-6H2.
What are the key properties of 1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile?
1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile has a molecular weight of 205.64 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile is sourced from PubChem (CID 58246301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).