5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile

C17H15BrN2O4 — CID 3301986

IUPAC5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIInChI=1S/C17H15BrN2O4/c1-24-6-2-5-20-10-12(7-11(9-19)17(20)23)16(22)14-8-13(18)3-4-15(14)21/h3-4,7-8,10,21H,2,5-6H2,1H3
InChIKeyVHVBFTVZEVVGBO-UHFFFAOYSA-N
MW391.22 g/mol
LogP2.46
Rot. Bonds6

About 5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile

5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile (PubChem CID 3301986) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile
PubChem CID3301986
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIInChI=1S/C17H15BrN2O4/c1-24-6-2-5-20-10-12(7-11(9-19)17(20)23)16(22)14-8-13(18)3-4-15(14)21/h3-4,7-8,10,21H,2,5-6H2,1H3
InChIKeyVHVBFTVZEVVGBO-UHFFFAOYSA-N
XLogP2.46
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.46
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-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile (CID 3301986) is 5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile is COCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O.
What is the InChIKey of 5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is VHVBFTVZEVVGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-24-6-2-5-20-10-12(7-11(9-19)17(20)23)16(22)14-8-13(18)3-4-15(14)21/h3-4,7-8,10,21H,2,5-6H2,1H3.
What are the key properties of 5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile?
5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 391.22 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3301986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).