12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol

C17H10BrFO3 — CID 68841487

IUPAC12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol
SMILESOc1ccc2c(c1)-c1c(cc(O)c3c(F)ccc(Br)c13)OC2
InChIInChI=1S/C17H10BrFO3/c18-11-3-4-12(19)17-13(21)6-14-15(16(11)17)10-5-9(20)2-1-8(10)7-22-14/h1-6,20-21H,7H2
InChIKeyZEXFJOAGGHURTO-UHFFFAOYSA-N
MW361.17 g/mol
LogP4.71
Rot. Bonds

About 12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol

12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol (PubChem CID 68841487) has the molecular formula C17H10BrFO3 and a molecular weight of 361.17 g/mol. Its IUPAC name is 12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol.

Molecular Properties

Compound Name12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol
PubChem CID68841487
Molecular FormulaC17H10BrFO3
Molecular Weight361.17 g/mol
Exact Mass359.98
IUPAC Name12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol
SMILESOc1ccc2c(c1)-c1c(cc(O)c3c(F)ccc(Br)c13)OC2
InChIInChI=1S/C17H10BrFO3/c18-11-3-4-12(19)17-13(21)6-14-15(16(11)17)10-5-9(20)2-1-8(10)7-22-14/h1-6,20-21H,7H2
InChIKeyZEXFJOAGGHURTO-UHFFFAOYSA-N
XLogP4.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol?
The IUPAC name of 12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol (CID 68841487) is 12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol.
What is the SMILES notation for 12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol?
The canonical SMILES for 12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol is Oc1ccc2c(c1)-c1c(cc(O)c3c(F)ccc(Br)c13)OC2.
What is the InChIKey of 12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol?
The InChIKey is ZEXFJOAGGHURTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrFO3/c18-11-3-4-12(19)17-13(21)6-14-15(16(11)17)10-5-9(20)2-1-8(10)7-22-14/h1-6,20-21H,7H2.
What are the key properties of 12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol?
12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol has a molecular weight of 361.17 g/mol, XLogP of 4.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol is sourced from PubChem (CID 68841487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).