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

C18H16N4O4 — CID 4814621

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H16N4O4/c1-12-6-8-13(9-7-12)17(24)19-10-16(23)26-11-22-18(25)14-4-2-3-5-15(14)20-21-22/h2-9H,10-11H2,1H3,(H,19,24)
InChIKeyNVTNHTMZZDNMMV-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.03
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate (PubChem CID 4814621) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate
PubChem CID4814621
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H16N4O4/c1-12-6-8-13(9-7-12)17(24)19-10-16(23)26-11-22-18(25)14-4-2-3-5-15(14)20-21-22/h2-9H,10-11H2,1H3,(H,19,24)
InChIKeyNVTNHTMZZDNMMV-UHFFFAOYSA-N
XLogP1.03
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate (CID 4814621) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate?
The InChIKey is NVTNHTMZZDNMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12-6-8-13(9-7-12)17(24)19-10-16(23)26-11-22-18(25)14-4-2-3-5-15(14)20-21-22/h2-9H,10-11H2,1H3,(H,19,24).
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate has a molecular weight of 352.35 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 4814621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).