2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile

C14H11Cl2NO3S — CID 18977930

IUPAC2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile
SMILESCS(=O)c1c(C(=O)C(C#N)C(=O)C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C14H11Cl2NO3S/c1-21(20)14-8(4-5-10(15)11(14)16)13(19)9(6-17)12(18)7-2-3-7/h4-5,7,9H,2-3H2,1H3
InChIKeyUALQOOVYAXQSQG-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.03
Rot. Bonds5

About 2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile

2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile (PubChem CID 18977930) has the molecular formula C14H11Cl2NO3S and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile
PubChem CID18977930
Molecular FormulaC14H11Cl2NO3S
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile
SMILESCS(=O)c1c(C(=O)C(C#N)C(=O)C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C14H11Cl2NO3S/c1-21(20)14-8(4-5-10(15)11(14)16)13(19)9(6-17)12(18)7-2-3-7/h4-5,7,9H,2-3H2,1H3
InChIKeyUALQOOVYAXQSQG-UHFFFAOYSA-N
XLogP3.03
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile (CID 18977930) is 2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile is CS(=O)c1c(C(=O)C(C#N)C(=O)C2CC2)ccc(Cl)c1Cl.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile?
The InChIKey is UALQOOVYAXQSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3S/c1-21(20)14-8(4-5-10(15)11(14)16)13(19)9(6-17)12(18)7-2-3-7/h4-5,7,9H,2-3H2,1H3.
What are the key properties of 2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile has a molecular weight of 344.22 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-(3,4-dichloro-2-methylsulfinylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 18977930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).