[(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate

C15H12BrFN2O3 — CID 143958057

IUPAC[(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate
SMILES[H]/N=C(\N)OC[C@H]1c2cc(Br)ccc2Oc2cc(F)c(O)cc21
InChIInChI=1S/C15H12BrFN2O3/c16-7-1-2-13-8(3-7)10(6-21-15(18)19)9-4-12(20)11(17)5-14(9)22-13/h1-5,10,20H,6H2,(H3,18,19)/t10-/m0/s1
InChIKeyLHXHPAFLGSVIQK-JTQLQIEISA-N
MW367.17 g/mol
LogP3.44
Rot. Bonds2

About [(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate

[(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate (PubChem CID 143958057) has the molecular formula C15H12BrFN2O3 and a molecular weight of 367.17 g/mol. Its IUPAC name is [(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate.

Molecular Properties

Compound Name[(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate
PubChem CID143958057
Molecular FormulaC15H12BrFN2O3
Molecular Weight367.17 g/mol
Exact Mass366.00
IUPAC Name[(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate
SMILES[H]/N=C(\N)OC[C@H]1c2cc(Br)ccc2Oc2cc(F)c(O)cc21
InChIInChI=1S/C15H12BrFN2O3/c16-7-1-2-13-8(3-7)10(6-21-15(18)19)9-4-12(20)11(17)5-14(9)22-13/h1-5,10,20H,6H2,(H3,18,19)/t10-/m0/s1
InChIKeyLHXHPAFLGSVIQK-JTQLQIEISA-N
XLogP3.44
TPSA88.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate?
The IUPAC name of [(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate (CID 143958057) is [(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate.
What is the SMILES notation for [(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate?
The canonical SMILES for [(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate is [H]/N=C(\N)OC[C@H]1c2cc(Br)ccc2Oc2cc(F)c(O)cc21.
What is the InChIKey of [(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate?
The InChIKey is LHXHPAFLGSVIQK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H12BrFN2O3/c16-7-1-2-13-8(3-7)10(6-21-15(18)19)9-4-12(20)11(17)5-14(9)22-13/h1-5,10,20H,6H2,(H3,18,19)/t10-/m0/s1.
What are the key properties of [(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate?
[(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate has a molecular weight of 367.17 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate is sourced from PubChem (CID 143958057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).