6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one

C15H18ClN3O4 — CID 167861463

IUPAC6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(Cl)ccc2nnn1CC(O)COC1CCOCC1
InChIInChI=1S/C15H18ClN3O4/c16-10-1-2-14-13(7-10)15(21)19(18-17-14)8-11(20)9-23-12-3-5-22-6-4-12/h1-2,7,11-12,20H,3-6,8-9H2
InChIKeyIBKZMYFXDDHDPG-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.00
Rot. Bonds5

About 6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one

6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one (PubChem CID 167861463) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is 6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one
PubChem CID167861463
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(Cl)ccc2nnn1CC(O)COC1CCOCC1
InChIInChI=1S/C15H18ClN3O4/c16-10-1-2-14-13(7-10)15(21)19(18-17-14)8-11(20)9-23-12-3-5-22-6-4-12/h1-2,7,11-12,20H,3-6,8-9H2
InChIKeyIBKZMYFXDDHDPG-UHFFFAOYSA-N
XLogP1.00
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one (CID 167861463) is 6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one is O=c1c2cc(Cl)ccc2nnn1CC(O)COC1CCOCC1.
What is the InChIKey of 6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one?
The InChIKey is IBKZMYFXDDHDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c16-10-1-2-14-13(7-10)15(21)19(18-17-14)8-11(20)9-23-12-3-5-22-6-4-12/h1-2,7,11-12,20H,3-6,8-9H2.
What are the key properties of 6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one?
6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one has a molecular weight of 339.78 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-hydroxy-3-(oxan-4-yloxy)propyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 167861463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).