[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate

C15H18N2O5 — CID 2428827

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O5/c18-14(16-9-3-1-2-4-10-16)11-22-15(19)12-5-7-13(8-6-12)17(20)21/h5-8H,1-4,9-11H2
InChIKeyHZMXFYYIYMWLSD-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.15
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate

[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2428827) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
PubChem CID2428827
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O5/c18-14(16-9-3-1-2-4-10-16)11-22-15(19)12-5-7-13(8-6-12)17(20)21/h5-8H,1-4,9-11H2
InChIKeyHZMXFYYIYMWLSD-UHFFFAOYSA-N
XLogP2.15
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
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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Related Compounds

1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate
CID 71891254
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate (CID 2428827) is [2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate is O=C(OCC(=O)N1CCCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is HZMXFYYIYMWLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-14(16-9-3-1-2-4-10-16)11-22-15(19)12-5-7-13(8-6-12)17(20)21/h5-8H,1-4,9-11H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 306.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 2428827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).