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

C13H13BrN2O2 — CID 163218974

IUPAC7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one
SMILESO=c1c(CCO)nn(C2CC2)c2cc(Br)ccc12
InChIInChI=1S/C13H13BrN2O2/c14-8-1-4-10-12(7-8)16(9-2-3-9)15-11(5-6-17)13(10)18/h1,4,7,9,17H,2-3,5-6H2
InChIKeyWSZIYLYLRXULRQ-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.03
Rot. Bonds3

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

7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one (PubChem CID 163218974) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one.

Molecular Properties

Compound Name7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one
PubChem CID163218974
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one
SMILESO=c1c(CCO)nn(C2CC2)c2cc(Br)ccc12
InChIInChI=1S/C13H13BrN2O2/c14-8-1-4-10-12(7-8)16(9-2-3-9)15-11(5-6-17)13(10)18/h1,4,7,9,17H,2-3,5-6H2
InChIKeyWSZIYLYLRXULRQ-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one?
The IUPAC name of 7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one (CID 163218974) is 7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one.
What is the SMILES notation for 7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one?
The canonical SMILES for 7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one is O=c1c(CCO)nn(C2CC2)c2cc(Br)ccc12.
What is the InChIKey of 7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one?
The InChIKey is WSZIYLYLRXULRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-8-1-4-10-12(7-8)16(9-2-3-9)15-11(5-6-17)13(10)18/h1,4,7,9,17H,2-3,5-6H2.
What are the key properties of 7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one?
7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one has a molecular weight of 309.16 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one is sourced from PubChem (CID 163218974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).