3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one

C9H10BrNO — CID 70391828

IUPAC3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESO=c1c(Br)c[nH]c2c1CCCC2
InChIInChI=1S/C9H10BrNO/c10-7-5-11-8-4-2-1-3-6(8)9(7)12/h5H,1-4H2,(H,11,12)
InChIKeyHIUCSAFMECJDML-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.02
Rot. Bonds

About 3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one

3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one (PubChem CID 70391828) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one
PubChem CID70391828
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESO=c1c(Br)c[nH]c2c1CCCC2
InChIInChI=1S/C9H10BrNO/c10-7-5-11-8-4-2-1-3-6(8)9(7)12/h5H,1-4H2,(H,11,12)
InChIKeyHIUCSAFMECJDML-UHFFFAOYSA-N
XLogP2.02
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The IUPAC name of 3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one (CID 70391828) is 3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one.
What is the SMILES notation for 3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The canonical SMILES for 3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one is O=c1c(Br)c[nH]c2c1CCCC2.
What is the InChIKey of 3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The InChIKey is HIUCSAFMECJDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c10-7-5-11-8-4-2-1-3-6(8)9(7)12/h5H,1-4H2,(H,11,12).
What are the key properties of 3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one?
3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one has a molecular weight of 228.09 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,6,7,8-tetrahydro-1H-quinolin-4-one is sourced from PubChem (CID 70391828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).