(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C22H20N4O5 — CID 2567968

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2C1=O
InChIInChI=1S/C22H20N4O5/c1-13(2)9-10-25-19(27)15-8-7-14(11-17(15)20(25)28)22(30)31-12-26-21(29)16-5-3-4-6-18(16)23-24-26/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyJVRKPRIZENJENZ-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.25
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2567968) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2567968
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2C1=O
InChIInChI=1S/C22H20N4O5/c1-13(2)9-10-25-19(27)15-8-7-14(11-17(15)20(25)28)22(30)31-12-26-21(29)16-5-3-4-6-18(16)23-24-26/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyJVRKPRIZENJENZ-UHFFFAOYSA-N
XLogP2.25
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 2567968) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CCN1C(=O)c2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2C1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JVRKPRIZENJENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-13(2)9-10-25-19(27)15-8-7-14(11-17(15)20(25)28)22(30)31-12-26-21(29)16-5-3-4-6-18(16)23-24-26/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2567968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).