2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide

C13H18N2O5 — CID 81414197

IUPAC2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide
SMILESCCOc1cccc([N+](=O)[O-])c1C(=O)NCC(C)(C)O
InChIInChI=1S/C13H18N2O5/c1-4-20-10-7-5-6-9(15(18)19)11(10)12(16)14-8-13(2,3)17/h5-7,17H,4,8H2,1-3H3,(H,14,16)
InChIKeyKRMSWAJUIJRIJP-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.49
Rot. Bonds6

About 2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide

2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide (PubChem CID 81414197) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide.

Molecular Properties

Compound Name2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide
PubChem CID81414197
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide
SMILESCCOc1cccc([N+](=O)[O-])c1C(=O)NCC(C)(C)O
InChIInChI=1S/C13H18N2O5/c1-4-20-10-7-5-6-9(15(18)19)11(10)12(16)14-8-13(2,3)17/h5-7,17H,4,8H2,1-3H3,(H,14,16)
InChIKeyKRMSWAJUIJRIJP-UHFFFAOYSA-N
XLogP1.49
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide?
The IUPAC name of 2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide (CID 81414197) is 2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide.
What is the SMILES notation for 2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide?
The canonical SMILES for 2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide is CCOc1cccc([N+](=O)[O-])c1C(=O)NCC(C)(C)O.
What is the InChIKey of 2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide?
The InChIKey is KRMSWAJUIJRIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-20-10-7-5-6-9(15(18)19)11(10)12(16)14-8-13(2,3)17/h5-7,17H,4,8H2,1-3H3,(H,14,16).
What are the key properties of 2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide?
2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide has a molecular weight of 282.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide is sourced from PubChem (CID 81414197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).