1-benzyl-3,4-dichloro-2H-pyrrol-5-one

C11H9Cl2NO — CID 22345347

IUPAC1-benzyl-3,4-dichloro-2H-pyrrol-5-one
SMILESO=C1C(Cl)=C(Cl)CN1Cc1ccccc1
InChIInChI=1S/C11H9Cl2NO/c12-9-7-14(11(15)10(9)13)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyDQEFVHGRVORUCL-UHFFFAOYSA-N
MW242.11 g/mol
LogP2.72
Rot. Bonds2

About 1-benzyl-3,4-dichloro-2H-pyrrol-5-one

1-benzyl-3,4-dichloro-2H-pyrrol-5-one (PubChem CID 22345347) has the molecular formula C11H9Cl2NO and a molecular weight of 242.11 g/mol. Its IUPAC name is 1-benzyl-3,4-dichloro-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-3,4-dichloro-2H-pyrrol-5-one
PubChem CID22345347
Molecular FormulaC11H9Cl2NO
Molecular Weight242.11 g/mol
Exact Mass241.01
IUPAC Name1-benzyl-3,4-dichloro-2H-pyrrol-5-one
SMILESO=C1C(Cl)=C(Cl)CN1Cc1ccccc1
InChIInChI=1S/C11H9Cl2NO/c12-9-7-14(11(15)10(9)13)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyDQEFVHGRVORUCL-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-dichloro-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-3,4-dichloro-2H-pyrrol-5-one (CID 22345347) is 1-benzyl-3,4-dichloro-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-3,4-dichloro-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-3,4-dichloro-2H-pyrrol-5-one is O=C1C(Cl)=C(Cl)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3,4-dichloro-2H-pyrrol-5-one?
The InChIKey is DQEFVHGRVORUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO/c12-9-7-14(11(15)10(9)13)6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 1-benzyl-3,4-dichloro-2H-pyrrol-5-one?
1-benzyl-3,4-dichloro-2H-pyrrol-5-one has a molecular weight of 242.11 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-dichloro-2H-pyrrol-5-one is sourced from PubChem (CID 22345347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).