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

C18H17BrN2O4 — CID 3554033

IUPAC5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile
SMILESCCOCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIInChI=1S/C18H17BrN2O4/c1-2-25-7-3-6-21-11-13(8-12(10-20)18(21)24)17(23)15-9-14(19)4-5-16(15)22/h4-5,8-9,11,22H,2-3,6-7H2,1H3
InChIKeyOKVZXKLDJPKQKI-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.85
Rot. Bonds7

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

5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile (PubChem CID 3554033) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile
PubChem CID3554033
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile
SMILESCCOCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIInChI=1S/C18H17BrN2O4/c1-2-25-7-3-6-21-11-13(8-12(10-20)18(21)24)17(23)15-9-14(19)4-5-16(15)22/h4-5,8-9,11,22H,2-3,6-7H2,1H3
InChIKeyOKVZXKLDJPKQKI-UHFFFAOYSA-N
XLogP2.85
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.85
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-ethoxypropyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile (CID 3554033) is 5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile is CCOCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O.
What is the InChIKey of 5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is OKVZXKLDJPKQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-2-25-7-3-6-21-11-13(8-12(10-20)18(21)24)17(23)15-9-14(19)4-5-16(15)22/h4-5,8-9,11,22H,2-3,6-7H2,1H3.
What are the key properties of 5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile?
5-(5-bromo-2-hydroxybenzoyl)-1-(3-ethoxypropyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 405.25 g/mol, XLogP of 2.85, 7 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-ethoxypropyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3554033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).