6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one

C13H11BrN2O2 — CID 154574040

IUPAC6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one
SMILESC#CCn1nc(CCO)c(=O)c2cc(Br)ccc21
InChIInChI=1S/C13H11BrN2O2/c1-2-6-16-12-4-3-9(14)8-10(12)13(18)11(15-16)5-7-17/h1,3-4,8,17H,5-7H2
InChIKeyMPPLFVKDFGZBMD-UHFFFAOYSA-N
MW307.15 g/mol
LogP1.33
Rot. Bonds3

About 6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one

6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one (PubChem CID 154574040) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one
PubChem CID154574040
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one
SMILESC#CCn1nc(CCO)c(=O)c2cc(Br)ccc21
InChIInChI=1S/C13H11BrN2O2/c1-2-6-16-12-4-3-9(14)8-10(12)13(18)11(15-16)5-7-17/h1,3-4,8,17H,5-7H2
InChIKeyMPPLFVKDFGZBMD-UHFFFAOYSA-N
XLogP1.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one?
The IUPAC name of 6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one (CID 154574040) is 6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one.
What is the SMILES notation for 6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one?
The canonical SMILES for 6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one is C#CCn1nc(CCO)c(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one?
The InChIKey is MPPLFVKDFGZBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-2-6-16-12-4-3-9(14)8-10(12)13(18)11(15-16)5-7-17/h1,3-4,8,17H,5-7H2.
What are the key properties of 6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one?
6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one has a molecular weight of 307.15 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-hydroxyethyl)-1-prop-2-ynylcinnolin-4-one is sourced from PubChem (CID 154574040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).