3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile

C10H6Cl2FNO — CID 130541979

IUPAC3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile
SMILESCC1(c2cc(F)c(Cl)cc2Cl)OC1C#N
InChIInChI=1S/C10H6Cl2FNO/c1-10(9(4-14)15-10)5-2-8(13)7(12)3-6(5)11/h2-3,9H,1H3
InChIKeyRDGKXUPJUWCXAM-UHFFFAOYSA-N
MW246.07 g/mol
LogP3.27
Rot. Bonds1

About 3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile

3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile (PubChem CID 130541979) has the molecular formula C10H6Cl2FNO and a molecular weight of 246.07 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile.

Molecular Properties

Compound Name3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile
PubChem CID130541979
Molecular FormulaC10H6Cl2FNO
Molecular Weight246.07 g/mol
Exact Mass244.98
IUPAC Name3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile
SMILESCC1(c2cc(F)c(Cl)cc2Cl)OC1C#N
InChIInChI=1S/C10H6Cl2FNO/c1-10(9(4-14)15-10)5-2-8(13)7(12)3-6(5)11/h2-3,9H,1H3
InChIKeyRDGKXUPJUWCXAM-UHFFFAOYSA-N
XLogP3.27
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile?
The IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile (CID 130541979) is 3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile.
What is the SMILES notation for 3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile?
The canonical SMILES for 3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile is CC1(c2cc(F)c(Cl)cc2Cl)OC1C#N.
What is the InChIKey of 3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile?
The InChIKey is RDGKXUPJUWCXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2FNO/c1-10(9(4-14)15-10)5-2-8(13)7(12)3-6(5)11/h2-3,9H,1H3.
What are the key properties of 3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile?
3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile has a molecular weight of 246.07 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-fluorophenyl)-3-methyloxirane-2-carbonitrile is sourced from PubChem (CID 130541979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).