2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile

C14H14N2O4S — CID 143156396

IUPAC2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile
SMILESCc1nc(S(C)(=O)=O)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C14H14N2O4S/c1-8-10(5-6-12(16-8)21(2,19)20)14(18)11(7-15)13(17)9-3-4-9/h5-6,9,11H,3-4H2,1-2H3
InChIKeyQVYQKUKYTLDTPI-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.10
Rot. Bonds5

About 2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile

2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile (PubChem CID 143156396) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile
PubChem CID143156396
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile
SMILESCc1nc(S(C)(=O)=O)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C14H14N2O4S/c1-8-10(5-6-12(16-8)21(2,19)20)14(18)11(7-15)13(17)9-3-4-9/h5-6,9,11H,3-4H2,1-2H3
InChIKeyQVYQKUKYTLDTPI-UHFFFAOYSA-N
XLogP1.10
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile (CID 143156396) is 2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile is Cc1nc(S(C)(=O)=O)ccc1C(=O)C(C#N)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile?
The InChIKey is QVYQKUKYTLDTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8-10(5-6-12(16-8)21(2,19)20)14(18)11(7-15)13(17)9-3-4-9/h5-6,9,11H,3-4H2,1-2H3.
What are the key properties of 2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile has a molecular weight of 306.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-(2-methyl-6-methylsulfonyl-3-pyridinyl)-3-oxopropanenitrile is sourced from PubChem (CID 143156396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).