1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one

C18H21Br2NO — CID 10365178

IUPAC1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one
SMILESCCCCCCC1=CC(=C(Br)Br)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H21Br2NO/c1-2-3-4-8-11-15-12-16(17(19)20)21(18(15)22)13-14-9-6-5-7-10-14/h5-7,9-10,12H,2-4,8,11,13H2,1H3
InChIKeyRSCPOTVHGZWTGQ-UHFFFAOYSA-N
MW427.18 g/mol
LogP5.88
Rot. Bonds7

About 1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one

1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one (PubChem CID 10365178) has the molecular formula C18H21Br2NO and a molecular weight of 427.18 g/mol. Its IUPAC name is 1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one.

Molecular Properties

Compound Name1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one
PubChem CID10365178
Molecular FormulaC18H21Br2NO
Molecular Weight427.18 g/mol
Exact Mass425.00
IUPAC Name1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one
SMILESCCCCCCC1=CC(=C(Br)Br)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H21Br2NO/c1-2-3-4-8-11-15-12-16(17(19)20)21(18(15)22)13-14-9-6-5-7-10-14/h5-7,9-10,12H,2-4,8,11,13H2,1H3
InChIKeyRSCPOTVHGZWTGQ-UHFFFAOYSA-N
XLogP5.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.18
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
CID 57054989
1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione
CID 57059146
hexylbenzene;hydrogen peroxide
CID 90001206
3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
CID 57273700
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
carbonic acid;pentylbenzene
CID 157127683
(5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one
CID 10088226
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one?
The IUPAC name of 1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one (CID 10365178) is 1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one.
What is the SMILES notation for 1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one?
The canonical SMILES for 1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one is CCCCCCC1=CC(=C(Br)Br)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one?
The InChIKey is RSCPOTVHGZWTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2NO/c1-2-3-4-8-11-15-12-16(17(19)20)21(18(15)22)13-14-9-6-5-7-10-14/h5-7,9-10,12H,2-4,8,11,13H2,1H3.
What are the key properties of 1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one?
1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one has a molecular weight of 427.18 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one is sourced from PubChem (CID 10365178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).