7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one

C13H15BrN2O2 — CID 163204507

IUPAC7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one
SMILESCC(C)n1nc(CCO)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2O2/c1-8(2)16-12-7-9(14)3-4-10(12)13(18)11(15-16)5-6-17/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeySNERDXFFCVWOIU-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.27
Rot. Bonds3

About 7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one

7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one (PubChem CID 163204507) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one.

Molecular Properties

Compound Name7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one
PubChem CID163204507
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one
SMILESCC(C)n1nc(CCO)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2O2/c1-8(2)16-12-7-9(14)3-4-10(12)13(18)11(15-16)5-6-17/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeySNERDXFFCVWOIU-UHFFFAOYSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one?
The IUPAC name of 7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one (CID 163204507) is 7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one.
What is the SMILES notation for 7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one?
The canonical SMILES for 7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one is CC(C)n1nc(CCO)c(=O)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one?
The InChIKey is SNERDXFFCVWOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8(2)16-12-7-9(14)3-4-10(12)13(18)11(15-16)5-6-17/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one?
7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one has a molecular weight of 311.18 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one is sourced from PubChem (CID 163204507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).