5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

C18H17BrN2O4 — CID 19117082

IUPAC5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C(=O)c2ccc(Br)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H17BrN2O4/c1-11-14(10-20)17(23)21(8-3-9-25-2)18(24)15(11)16(22)12-4-6-13(19)7-5-12/h4-7,24H,3,8-9H2,1-2H3
InChIKeyDUFIYHMYJSSIDG-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.76
Rot. Bonds6

About 5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117082) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117082
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C(=O)c2ccc(Br)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H17BrN2O4/c1-11-14(10-20)17(23)21(8-3-9-25-2)18(24)15(11)16(22)12-4-6-13(19)7-5-12/h4-7,24H,3,8-9H2,1-2H3
InChIKeyDUFIYHMYJSSIDG-UHFFFAOYSA-N
XLogP2.76
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117082) is 5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is COCCCn1c(O)c(C(=O)c2ccc(Br)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is DUFIYHMYJSSIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-11-14(10-20)17(23)21(8-3-9-25-2)18(24)15(11)16(22)12-4-6-13(19)7-5-12/h4-7,24H,3,8-9H2,1-2H3.
What are the key properties of 5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 405.25 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobenzoyl)-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).