1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one

C16H17Br2NO2 — CID 122194281

IUPAC1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one
SMILESCCCC(O)C1=CC(=C(Br)Br)N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H17Br2NO2/c1-2-6-14(20)12-9-13(15(17)18)19(16(12)21)10-11-7-4-3-5-8-11/h3-5,7-9,14,20H,2,6,10H2,1H3
InChIKeyUBEOMGYQLFRWEL-UHFFFAOYSA-N
MW415.13 g/mol
LogP4.08
Rot. Bonds5

About 1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one

1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one (PubChem CID 122194281) has the molecular formula C16H17Br2NO2 and a molecular weight of 415.13 g/mol. Its IUPAC name is 1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one.

Molecular Properties

Compound Name1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one
PubChem CID122194281
Molecular FormulaC16H17Br2NO2
Molecular Weight415.13 g/mol
Exact Mass412.96
IUPAC Name1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one
SMILESCCCC(O)C1=CC(=C(Br)Br)N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H17Br2NO2/c1-2-6-14(20)12-9-13(15(17)18)19(16(12)21)10-11-7-4-3-5-8-11/h3-5,7-9,14,20H,2,6,10H2,1H3
InChIKeyUBEOMGYQLFRWEL-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.13
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one?
The IUPAC name of 1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one (CID 122194281) is 1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one.
What is the SMILES notation for 1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one?
The canonical SMILES for 1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one is CCCC(O)C1=CC(=C(Br)Br)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one?
The InChIKey is UBEOMGYQLFRWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2/c1-2-6-14(20)12-9-13(15(17)18)19(16(12)21)10-11-7-4-3-5-8-11/h3-5,7-9,14,20H,2,6,10H2,1H3.
What are the key properties of 1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one?
1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one has a molecular weight of 415.13 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(dibromomethylidene)-3-(1-hydroxybutyl)pyrrol-2-one is sourced from PubChem (CID 122194281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).