5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C16H11BrN2O3 — CID 3984843

IUPAC5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIInChI=1S/C16H11BrN2O3/c1-2-5-19-9-11(6-10(8-18)16(19)22)15(21)13-7-12(17)3-4-14(13)20/h2-4,6-7,9,20H,1,5H2
InChIKeyGMJWVXZUYMEUTG-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.61
Rot. Bonds4

About 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 3984843) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID3984843
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O
InChIInChI=1S/C16H11BrN2O3/c1-2-5-19-9-11(6-10(8-18)16(19)22)15(21)13-7-12(17)3-4-14(13)20/h2-4,6-7,9,20H,1,5H2
InChIKeyGMJWVXZUYMEUTG-UHFFFAOYSA-N
XLogP2.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 3984843) is 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O.
What is the InChIKey of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is GMJWVXZUYMEUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c1-2-5-19-9-11(6-10(8-18)16(19)22)15(21)13-7-12(17)3-4-14(13)20/h2-4,6-7,9,20H,1,5H2.
What are the key properties of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 359.18 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 3984843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).