5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one

C8H8BrNO2 — CID 146049419

IUPAC5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one
SMILESO=c1[nH]cc2c(c1Br)CCOC2
InChIInChI=1S/C8H8BrNO2/c9-7-6-1-2-12-4-5(6)3-10-8(7)11/h3H,1-2,4H2,(H,10,11)
InChIKeyDGJJXDHVZJBDSN-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.21
Rot. Bonds

About 5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one

5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one (PubChem CID 146049419) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one.

Molecular Properties

Compound Name5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one
PubChem CID146049419
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one
SMILESO=c1[nH]cc2c(c1Br)CCOC2
InChIInChI=1S/C8H8BrNO2/c9-7-6-1-2-12-4-5(6)3-10-8(7)11/h3H,1-2,4H2,(H,10,11)
InChIKeyDGJJXDHVZJBDSN-UHFFFAOYSA-N
XLogP1.21
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(Aminomethyl)-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one
CID 119054198
1,3,4,7-tetrahydro-6H-pyrano[3,4-c]pyridin-6-one
CID 121207128

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one?
The IUPAC name of 5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one (CID 146049419) is 5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one.
What is the SMILES notation for 5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one?
The canonical SMILES for 5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one is O=c1[nH]cc2c(c1Br)CCOC2.
What is the InChIKey of 5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one?
The InChIKey is DGJJXDHVZJBDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c9-7-6-1-2-12-4-5(6)3-10-8(7)11/h3H,1-2,4H2,(H,10,11).
What are the key properties of 5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one?
5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one has a molecular weight of 230.06 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-one is sourced from PubChem (CID 146049419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).