3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one

C17H13BrO2 — CID 118573525

IUPAC3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
SMILESO=C1CCCc2cc3c(cc21)OCc1cc(Br)ccc1-3
InChIInChI=1S/C17H13BrO2/c18-12-4-5-13-11(6-12)9-20-17-8-14-10(7-15(13)17)2-1-3-16(14)19/h4-8H,1-3,9H2
InChIKeyYNBAGIBTWFRBHW-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.53
Rot. Bonds

About 3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one

3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one (PubChem CID 118573525) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one.

Molecular Properties

Compound Name3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
PubChem CID118573525
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one
SMILESO=C1CCCc2cc3c(cc21)OCc1cc(Br)ccc1-3
InChIInChI=1S/C17H13BrO2/c18-12-4-5-13-11(6-12)9-20-17-8-14-10(7-15(13)17)2-1-3-16(14)19/h4-8H,1-3,9H2
InChIKeyYNBAGIBTWFRBHW-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
The IUPAC name of 3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one (CID 118573525) is 3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one.
What is the SMILES notation for 3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
The canonical SMILES for 3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one is O=C1CCCc2cc3c(cc21)OCc1cc(Br)ccc1-3.
What is the InChIKey of 3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
The InChIKey is YNBAGIBTWFRBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2/c18-12-4-5-13-11(6-12)9-20-17-8-14-10(7-15(13)17)2-1-3-16(14)19/h4-8H,1-3,9H2.
What are the key properties of 3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one?
3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one has a molecular weight of 329.19 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one is sourced from PubChem (CID 118573525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).