(5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one

C17H20BrNO — CID 10088226

IUPAC(5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one
SMILESCCCCCCC1=CC(=O)N(c2ccccc2)/C1=C\Br
InChIInChI=1S/C17H20BrNO/c1-2-3-4-6-9-14-12-17(20)19(16(14)13-18)15-10-7-5-8-11-15/h5,7-8,10-13H,2-4,6,9H2,1H3/b16-13-
InChIKeyKNYXASIZADBGQI-SSZFMOIBSA-N
MW334.26 g/mol
LogP5.17
Rot. Bonds6

About (5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one

(5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one (PubChem CID 10088226) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is (5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one.

Molecular Properties

Compound Name(5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one
PubChem CID10088226
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name(5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one
SMILESCCCCCCC1=CC(=O)N(c2ccccc2)/C1=C\Br
InChIInChI=1S/C17H20BrNO/c1-2-3-4-6-9-14-12-17(20)19(16(14)13-18)15-10-7-5-8-11-15/h5,7-8,10-13H,2-4,6,9H2,1H3/b16-13-
InChIKeyKNYXASIZADBGQI-SSZFMOIBSA-N
XLogP5.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.17
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-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
CID 57273700
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CID 57054989
1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione
CID 57059146
1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one
CID 10365178
4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one
CID 141292545
5-(bromomethylidene)-4-heptylfuran-2-one
CID 69129545
4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid
CID 70408221
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
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octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one?
The IUPAC name of (5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one (CID 10088226) is (5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one.
What is the SMILES notation for (5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one?
The canonical SMILES for (5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one is CCCCCCC1=CC(=O)N(c2ccccc2)/C1=C\Br.
What is the InChIKey of (5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one?
The InChIKey is KNYXASIZADBGQI-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-2-3-4-6-9-14-12-17(20)19(16(14)13-18)15-10-7-5-8-11-15/h5,7-8,10-13H,2-4,6,9H2,1H3/b16-13-.
What are the key properties of (5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one?
(5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one has a molecular weight of 334.26 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one is sourced from PubChem (CID 10088226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).