2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile

C15H14BrNO4S — CID 18977970

IUPAC2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
SMILESCS(=O)(=O)Cc1cc(Br)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C15H14BrNO4S/c1-22(20,21)8-10-6-11(16)4-5-12(10)15(19)13(7-17)14(18)9-2-3-9/h4-6,9,13H,2-3,8H2,1H3
InChIKeyCNWMLKALBDBPOI-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.30
Rot. Bonds6

About 2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile

2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile (PubChem CID 18977970) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is 2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
PubChem CID18977970
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
SMILESCS(=O)(=O)Cc1cc(Br)ccc1C(=O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C15H14BrNO4S/c1-22(20,21)8-10-6-11(16)4-5-12(10)15(19)13(7-17)14(18)9-2-3-9/h4-6,9,13H,2-3,8H2,1H3
InChIKeyCNWMLKALBDBPOI-UHFFFAOYSA-N
XLogP2.30
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.30
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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Related Compounds

2-(cyclopropanecarbonyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 15461303
2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile
CID 18978015
2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 23505234
2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 58165874
2-(2-chloro-4-methylsulfinylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile
CID 18978020
5-bromo-2-(methylsulfonylmethyl)benzonitrile
CID 130559972
2-[2-butan-2-ylsulfanyl-4-(trifluoromethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile
CID 18978012
5-bromo-2-(methylsulfonylmethyl)phenol
CID 117219435
5-bromo-2-(methylsulfonylmethyl)aniline
CID 58656521
[5-bromo-2-(methylsulfonylmethyl)phenyl]methanamine
CID 130559975
[4-bromo-2-(methylsulfonylmethyl)phenyl]-(1-methyl-5-prop-2-ynoxypyrazol-4-yl)methanone
CID 58765032
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
CID 134629317

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The IUPAC name of 2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile (CID 18977970) is 2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile.
What is the SMILES notation for 2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The canonical SMILES for 2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile is CS(=O)(=O)Cc1cc(Br)ccc1C(=O)C(C#N)C(=O)C1CC1.
What is the InChIKey of 2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
The InChIKey is CNWMLKALBDBPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-22(20,21)8-10-6-11(16)4-5-12(10)15(19)13(7-17)14(18)9-2-3-9/h4-6,9,13H,2-3,8H2,1H3.
What are the key properties of 2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile?
2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile has a molecular weight of 384.25 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(methylsulfonylmethyl)benzoyl]-3-cyclopropyl-3-oxopropanenitrile is sourced from PubChem (CID 18977970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).