7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one

C12H13BrN2O2 — CID 163218941

IUPAC7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one
SMILESCCn1nc(CCO)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H13BrN2O2/c1-2-15-11-7-8(13)3-4-9(11)12(17)10(14-15)5-6-16/h3-4,7,16H,2,5-6H2,1H3
InChIKeyFPVOBXRWZUEOQF-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.71
Rot. Bonds3

About 7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one

7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one (PubChem CID 163218941) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one.

Molecular Properties

Compound Name7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one
PubChem CID163218941
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one
SMILESCCn1nc(CCO)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H13BrN2O2/c1-2-15-11-7-8(13)3-4-9(11)12(17)10(14-15)5-6-16/h3-4,7,16H,2,5-6H2,1H3
InChIKeyFPVOBXRWZUEOQF-UHFFFAOYSA-N
XLogP1.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one?
The IUPAC name of 7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one (CID 163218941) is 7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one.
What is the SMILES notation for 7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one?
The canonical SMILES for 7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one is CCn1nc(CCO)c(=O)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one?
The InChIKey is FPVOBXRWZUEOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-15-11-7-8(13)3-4-9(11)12(17)10(14-15)5-6-16/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one?
7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one has a molecular weight of 297.15 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one is sourced from PubChem (CID 163218941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).