[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate

C15H18N2O6 — CID 3483509

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NCC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6/c1-10-12(5-2-6-13(10)17(20)21)15(19)23-9-14(18)16-8-11-4-3-7-22-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,16,18)
InChIKeyLDKQMLQIVWXKTK-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.36
Rot. Bonds6

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate (PubChem CID 3483509) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate
PubChem CID3483509
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)NCC2CCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6/c1-10-12(5-2-6-13(10)17(20)21)15(19)23-9-14(18)16-8-11-4-3-7-22-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,16,18)
InChIKeyLDKQMLQIVWXKTK-UHFFFAOYSA-N
XLogP1.36
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate (CID 3483509) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)NCC2CCCO2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is LDKQMLQIVWXKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-10-12(5-2-6-13(10)17(20)21)15(19)23-9-14(18)16-8-11-4-3-7-22-11/h2,5-6,11H,3-4,7-9H2,1H3,(H,16,18).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 322.32 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 3483509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).