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

C12H12N4O5 — CID 63645780

IUPAC2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C12H12N4O5/c17-10(18)5-15(6-11(19)20)7-16-12(21)8-3-1-2-4-9(8)13-14-16/h1-4H,5-7H2,(H,17,18)(H,19,20)
InChIKeyQXFCLXGLJOQZKP-UHFFFAOYSA-N
MW292.25 g/mol
LogP-0.78
Rot. Bonds6

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

2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid (PubChem CID 63645780) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
PubChem CID63645780
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C12H12N4O5/c17-10(18)5-15(6-11(19)20)7-16-12(21)8-3-1-2-4-9(8)13-14-16/h1-4H,5-7H2,(H,17,18)(H,19,20)
InChIKeyQXFCLXGLJOQZKP-UHFFFAOYSA-N
XLogP-0.78
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276057
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
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
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid (CID 63645780) is 2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid?
The InChIKey is QXFCLXGLJOQZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c17-10(18)5-15(6-11(19)20)7-16-12(21)8-3-1-2-4-9(8)13-14-16/h1-4H,5-7H2,(H,17,18)(H,19,20).
What are the key properties of 2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid?
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid has a molecular weight of 292.25 g/mol, XLogP of -0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid is sourced from PubChem (CID 63645780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).