(4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate

C7H6N3O5P — CID 118622741

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate
SMILESO=c1c2ccccc2nnn1OP(=O)(O)O
InChIInChI=1S/C7H6N3O5P/c11-7-5-3-1-2-4-6(5)8-9-10(7)15-16(12,13)14/h1-4H,(H2,12,13,14)
InChIKeyJUDUUFFEWIHNGX-UHFFFAOYSA-N
MW243.12 g/mol
LogP-0.69
Rot. Bonds2

About (4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate

(4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate (PubChem CID 118622741) has the molecular formula C7H6N3O5P and a molecular weight of 243.12 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate
PubChem CID118622741
Molecular FormulaC7H6N3O5P
Molecular Weight243.12 g/mol
Exact Mass243.00
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate
SMILESO=c1c2ccccc2nnn1OP(=O)(O)O
InChIInChI=1S/C7H6N3O5P/c11-7-5-3-1-2-4-6(5)8-9-10(7)15-16(12,13)14/h1-4H,(H2,12,13,14)
InChIKeyJUDUUFFEWIHNGX-UHFFFAOYSA-N
XLogP-0.69
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yloxy-1,2,3-benzotriazin-4-one
CID 58235374
3-[bis(dimethylamino)methoxy]-1,2,3-benzotriazin-4-one
CID 66790593
3-bromo-1,2,3-benzotriazin-4-one
CID 141391394
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
3-diethoxyphosphoryl-1,2,3-benzotriazin-4-one
CID 42552936
3-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]-1,2,3-benzotriazin-4-one
CID 11340745
3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 158136073
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate
CID 23664976

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate (CID 118622741) is (4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate is O=c1c2ccccc2nnn1OP(=O)(O)O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate?
The InChIKey is JUDUUFFEWIHNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N3O5P/c11-7-5-3-1-2-4-6(5)8-9-10(7)15-16(12,13)14/h1-4H,(H2,12,13,14).
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate?
(4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate has a molecular weight of 243.12 g/mol, XLogP of -0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate is sourced from PubChem (CID 118622741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).