2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile

C15H13Cl2NO4S — CID 18977924

IUPAC2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile
SMILESCC1(C(=O)C(C#N)C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)CC1
InChIInChI=1S/C15H13Cl2NO4S/c1-15(5-6-15)14(20)9(7-18)13(19)8-3-4-10(23(2,21)22)12(17)11(8)16/h3-4,9H,5-6H2,1-2H3
InChIKeyOKMLPOZWLUMYLK-UHFFFAOYSA-N
MW374.25 g/mol
LogP3.09
Rot. Bonds5

About 2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile

2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile (PubChem CID 18977924) has the molecular formula C15H13Cl2NO4S and a molecular weight of 374.25 g/mol. Its IUPAC name is 2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile
PubChem CID18977924
Molecular FormulaC15H13Cl2NO4S
Molecular Weight374.25 g/mol
Exact Mass372.99
IUPAC Name2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile
SMILESCC1(C(=O)C(C#N)C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)CC1
InChIInChI=1S/C15H13Cl2NO4S/c1-15(5-6-15)14(20)9(7-18)13(19)8-3-4-10(23(2,21)22)12(17)11(8)16/h3-4,9H,5-6H2,1-2H3
InChIKeyOKMLPOZWLUMYLK-UHFFFAOYSA-N
XLogP3.09
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile (CID 18977924) is 2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile is CC1(C(=O)C(C#N)C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)CC1.
What is the InChIKey of 2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile?
The InChIKey is OKMLPOZWLUMYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO4S/c1-15(5-6-15)14(20)9(7-18)13(19)8-3-4-10(23(2,21)22)12(17)11(8)16/h3-4,9H,5-6H2,1-2H3.
What are the key properties of 2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile?
2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile has a molecular weight of 374.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloro-4-methylsulfonylbenzoyl)-3-(1-methylcyclopropyl)-3-oxopropanenitrile is sourced from PubChem (CID 18977924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).