3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one

C12H13N3O3 — CID 97317007

IUPAC3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1C[C@H]1CCOCO1
InChIInChI=1S/C12H13N3O3/c16-12-10-3-1-2-4-11(10)13-14-15(12)7-9-5-6-17-8-18-9/h1-4,9H,5-8H2/t9-/m1/s1
InChIKeyTZODLHSMDILPCK-SECBINFHSA-N
MW247.25 g/mol
LogP0.55
Rot. Bonds2

About 3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 97317007) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID97317007
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1C[C@H]1CCOCO1
InChIInChI=1S/C12H13N3O3/c16-12-10-3-1-2-4-11(10)13-14-15(12)7-9-5-6-17-8-18-9/h1-4,9H,5-8H2/t9-/m1/s1
InChIKeyTZODLHSMDILPCK-SECBINFHSA-N
XLogP0.55
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(9H-fluoren-9-ylmethyl)-1,2,3-benzotriazin-4-one
CID 11723833
3-[2-(oxan-4-ylamino)ethyl]-1,2,3-benzotriazin-4-one
CID 63099867
3-(piperidin-2-ylmethyl)-1,2,3-benzotriazin-4-one;hydrochloride
CID 78053632
3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
CID 8980892
2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid
CID 119211196
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[[2-(aminomethyl)morpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 114398730
3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
CID 9322861
3-[[(2R)-2-methylmorpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 35899137
(1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 144936453
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9171142

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one (CID 97317007) is 3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1C[C@H]1CCOCO1.
What is the InChIKey of 3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is TZODLHSMDILPCK-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-12-10-3-1-2-4-11(10)13-14-15(12)7-9-5-6-17-8-18-9/h1-4,9H,5-8H2/t9-/m1/s1.
What are the key properties of 3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 247.25 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 97317007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).