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

C10H9N3O3 — CID 7061916

IUPAC(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
SMILESC[C@H](C(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C10H9N3O3/c1-6(10(15)16)13-9(14)7-4-2-3-5-8(7)11-12-13/h2-6H,1H3,(H,15,16)/t6-/m1/s1
InChIKeyHWXISOGIRJVVTE-ZCFIWIBFSA-N
MW219.20 g/mol
LogP0.44
Rot. Bonds2

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

(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid (PubChem CID 7061916) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
PubChem CID7061916
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
SMILESC[C@H](C(=O)O)n1nnc2ccccc2c1=O
InChIInChI=1S/C10H9N3O3/c1-6(10(15)16)13-9(14)7-4-2-3-5-8(7)11-12-13/h2-6H,1H3,(H,15,16)/t6-/m1/s1
InChIKeyHWXISOGIRJVVTE-ZCFIWIBFSA-N
XLogP0.44
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
CID 7618889
2-(4-hydroxyphenyl)-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]acetic acid
CID 71950958
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 7553409
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
N-(3,4-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4899863
3-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907767
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid?
The IUPAC name of (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid (CID 7061916) is (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid is C[C@H](C(=O)O)n1nnc2ccccc2c1=O.
What is the InChIKey of (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid?
The InChIKey is HWXISOGIRJVVTE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-6(10(15)16)13-9(14)7-4-2-3-5-8(7)11-12-13/h2-6H,1H3,(H,15,16)/t6-/m1/s1.
What are the key properties of (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid?
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid is sourced from PubChem (CID 7061916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).