2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid

C13H14N4O3 — CID 79276057

IUPAC2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H14N4O3/c1-2-7-16(8-12(18)19)9-17-13(20)10-5-3-4-6-11(10)14-15-17/h2-6H,1,7-9H2,(H,18,19)
InChIKeyMGFKJJFUZQTKLI-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.32
Rot. Bonds6

About 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid

2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79276057) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79276057
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H14N4O3/c1-2-7-16(8-12(18)19)9-17-13(20)10-5-3-4-6-11(10)14-15-17/h2-6H,1,7-9H2,(H,18,19)
InChIKeyMGFKJJFUZQTKLI-UHFFFAOYSA-N
XLogP0.32
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60838312
3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62020938
methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate
CID 62012357
3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62013863
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate
CID 62026649
2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid
CID 119211196
N-cyclopropyl-2-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetamide
CID 9286183
2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid
CID 75366527
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid
CID 43473745

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid (CID 79276057) is 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is MGFKJJFUZQTKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-7-16(8-12(18)19)9-17-13(20)10-5-3-4-6-11(10)14-15-17/h2-6H,1,7-9H2,(H,18,19).
What are the key properties of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid?
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).