9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine

C12H14BrNO — CID 83902801

IUPAC9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine
SMILESBrc1ccc2c(c1)C1NCCCC1CO2
InChIInChI=1S/C12H14BrNO/c13-9-3-4-11-10(6-9)12-8(7-15-11)2-1-5-14-12/h3-4,6,8,12,14H,1-2,5,7H2
InChIKeyUTLCBLZZVHYIJT-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.88
Rot. Bonds

About 9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine

9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine (PubChem CID 83902801) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine.

Molecular Properties

Compound Name9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine
PubChem CID83902801
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine
SMILESBrc1ccc2c(c1)C1NCCCC1CO2
InChIInChI=1S/C12H14BrNO/c13-9-3-4-11-10(6-9)12-8(7-15-11)2-1-5-14-12/h3-4,6,8,12,14H,1-2,5,7H2
InChIKeyUTLCBLZZVHYIJT-UHFFFAOYSA-N
XLogP2.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine?
The IUPAC name of 9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine (CID 83902801) is 9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine.
What is the SMILES notation for 9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine?
The canonical SMILES for 9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine is Brc1ccc2c(c1)C1NCCCC1CO2.
What is the InChIKey of 9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine?
The InChIKey is UTLCBLZZVHYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-9-3-4-11-10(6-9)12-8(7-15-11)2-1-5-14-12/h3-4,6,8,12,14H,1-2,5,7H2.
What are the key properties of 9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine?
9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine has a molecular weight of 268.15 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine is sourced from PubChem (CID 83902801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).