1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile

C11H7ClFNO — CID 82803595

IUPAC1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile
SMILESN#CC1(c2cccc(Cl)c2F)CC(=O)C1
InChIInChI=1S/C11H7ClFNO/c12-9-3-1-2-8(10(9)13)11(6-14)4-7(15)5-11/h1-3H,4-5H2
InChIKeyNQHUKBQOARUWRQ-UHFFFAOYSA-N
MW223.63 g/mol
LogP2.60
Rot. Bonds1

About 1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile

1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile (PubChem CID 82803595) has the molecular formula C11H7ClFNO and a molecular weight of 223.63 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile
PubChem CID82803595
Molecular FormulaC11H7ClFNO
Molecular Weight223.63 g/mol
Exact Mass223.02
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile
SMILESN#CC1(c2cccc(Cl)c2F)CC(=O)C1
InChIInChI=1S/C11H7ClFNO/c12-9-3-1-2-8(10(9)13)11(6-14)4-7(15)5-11/h1-3H,4-5H2
InChIKeyNQHUKBQOARUWRQ-UHFFFAOYSA-N
XLogP2.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.63
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile (CID 82803595) is 1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile is N#CC1(c2cccc(Cl)c2F)CC(=O)C1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile?
The InChIKey is NQHUKBQOARUWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO/c12-9-3-1-2-8(10(9)13)11(6-14)4-7(15)5-11/h1-3H,4-5H2.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile?
1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile has a molecular weight of 223.63 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile is sourced from PubChem (CID 82803595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).