methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate

C13H16N4O3 — CID 62012357

IUPACmethyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate
SMILESCCN(CC(=O)OC)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H16N4O3/c1-3-16(8-12(18)20-2)9-17-13(19)10-6-4-5-7-11(10)14-15-17/h4-7H,3,8-9H2,1-2H3
InChIKeyCWFBUYOEEUXIEF-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.24
Rot. Bonds5

About methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate

methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate (PubChem CID 62012357) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate
PubChem CID62012357
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Namemethyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate
SMILESCCN(CC(=O)OC)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H16N4O3/c1-3-16(8-12(18)20-2)9-17-13(19)10-6-4-5-7-11(10)14-15-17/h4-7H,3,8-9H2,1-2H3
InChIKeyCWFBUYOEEUXIEF-UHFFFAOYSA-N
XLogP0.24
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate (CID 62012357) is methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate is CCN(CC(=O)OC)Cn1nnc2ccccc2c1=O.
What is the InChIKey of methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate?
The InChIKey is CWFBUYOEEUXIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-16(8-12(18)20-2)9-17-13(19)10-6-4-5-7-11(10)14-15-17/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate?
methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate has a molecular weight of 276.30 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate is sourced from PubChem (CID 62012357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).