1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone

C15H20N2O4 — CID 1246020

IUPAC1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-12-10-13(6-7-14(12)17(19)20)21-11-15(18)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyLABZJLLLVUEJIV-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.68
Rot. Bonds4

About 1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone

1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone (PubChem CID 1246020) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone
PubChem CID1246020
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-12-10-13(6-7-14(12)17(19)20)21-11-15(18)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyLABZJLLLVUEJIV-UHFFFAOYSA-N
XLogP2.68
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone (CID 1246020) is 1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone is Cc1cc(OCC(=O)N2CCCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone?
The InChIKey is LABZJLLLVUEJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-12-10-13(6-7-14(12)17(19)20)21-11-15(18)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone?
1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone has a molecular weight of 292.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone is sourced from PubChem (CID 1246020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).