2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid

C12H13N3O4 — CID 63074080

IUPAC2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
SMILESCCOC(Cn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-2-19-10(12(17)18)7-15-11(16)8-5-3-4-6-9(8)13-14-15/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyDDDCIABLNOBLSH-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.28
Rot. Bonds5

About 2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid

2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid (PubChem CID 63074080) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
PubChem CID63074080
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
SMILESCCOC(Cn1nnc2ccccc2c1=O)C(=O)O
InChIInChI=1S/C12H13N3O4/c1-2-19-10(12(17)18)7-15-11(16)8-5-3-4-6-9(8)13-14-15/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyDDDCIABLNOBLSH-UHFFFAOYSA-N
XLogP0.28
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
1-benzyl-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
CID 92702106
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 43589290
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
2-ethoxy-3-(2-ethylbenzimidazol-1-yl)propanoic acid
CID 63107309
1-(2-fluorophenyl)-3-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]urea
CID 92702102

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid?
The IUPAC name of 2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid (CID 63074080) is 2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid.
What is the SMILES notation for 2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid?
The canonical SMILES for 2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid is CCOC(Cn1nnc2ccccc2c1=O)C(=O)O.
What is the InChIKey of 2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid?
The InChIKey is DDDCIABLNOBLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-19-10(12(17)18)7-15-11(16)8-5-3-4-6-9(8)13-14-15/h3-6,10H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid?
2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid is sourced from PubChem (CID 63074080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).