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

C14H16N2O6 — CID 4626005

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC1CCCO1
InChIInChI=1S/C14H16N2O6/c17-13(15-8-12-5-2-6-21-12)9-22-14(18)10-3-1-4-11(7-10)16(19)20/h1,3-4,7,12H,2,5-6,8-9H2,(H,15,17)
InChIKeyIVPQEOYPUORHTG-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.05
Rot. Bonds6

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

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate (PubChem CID 4626005) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate
PubChem CID4626005
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC1CCCO1
InChIInChI=1S/C14H16N2O6/c17-13(15-8-12-5-2-6-21-12)9-22-14(18)10-3-1-4-11(7-10)16(19)20/h1,3-4,7,12H,2,5-6,8-9H2,(H,15,17)
InChIKeyIVPQEOYPUORHTG-UHFFFAOYSA-N
XLogP1.05
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.05
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'}

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Related Compounds

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[2-(Benzylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-nitrobenzoate
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[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-nitrobenzoate
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Methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate
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[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2999002
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate (CID 4626005) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate?
The InChIKey is IVPQEOYPUORHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-13(15-8-12-5-2-6-21-12)9-22-14(18)10-3-1-4-11(7-10)16(19)20/h1,3-4,7,12H,2,5-6,8-9H2,(H,15,17).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-nitrobenzoate has a molecular weight of 308.29 g/mol, XLogP of 1.05, 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] 3-nitrobenzoate is sourced from PubChem (CID 4626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).