1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile

C11H10N2O3S — CID 23461489

IUPAC1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CC1C#N
InChIInChI=1S/C11H10N2O3S/c1-17(15,16)10-5-3-2-4-9(10)11(14)13-7-8(13)6-12/h2-5,8H,7H2,1H3
InChIKeyKDJVBBKMFLYXAB-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.44
Rot. Bonds2

About 1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile

1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile (PubChem CID 23461489) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile
PubChem CID23461489
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CC1C#N
InChIInChI=1S/C11H10N2O3S/c1-17(15,16)10-5-3-2-4-9(10)11(14)13-7-8(13)6-12/h2-5,8H,7H2,1H3
InChIKeyKDJVBBKMFLYXAB-UHFFFAOYSA-N
XLogP0.44
TPSA78.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile?
The IUPAC name of 1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile (CID 23461489) is 1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile.
What is the SMILES notation for 1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile?
The canonical SMILES for 1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile is CS(=O)(=O)c1ccccc1C(=O)N1CC1C#N.
What is the InChIKey of 1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile?
The InChIKey is KDJVBBKMFLYXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-17(15,16)10-5-3-2-4-9(10)11(14)13-7-8(13)6-12/h2-5,8H,7H2,1H3.
What are the key properties of 1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile?
1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile has a molecular weight of 250.28 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylbenzoyl)aziridine-2-carbonitrile is sourced from PubChem (CID 23461489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).