1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone

C16H22N2O3 — CID 104613663

IUPAC1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCCC(C)(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O3/c1-12(19)14-11-13(5-6-15(14)18(20)21)17-9-4-7-16(2,3)8-10-17/h5-6,11H,4,7-10H2,1-3H3
InChIKeyPCQIWZGASOXWIQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.81
Rot. Bonds3

About 1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone

1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone (PubChem CID 104613663) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
PubChem CID104613663
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCCC(C)(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O3/c1-12(19)14-11-13(5-6-15(14)18(20)21)17-9-4-7-16(2,3)8-10-17/h5-6,11H,4,7-10H2,1-3H3
InChIKeyPCQIWZGASOXWIQ-UHFFFAOYSA-N
XLogP3.81
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.81
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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Related Compounds

1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 107393045
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 114057879
1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone
CID 104613551

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone (CID 104613663) is 1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone is CC(=O)c1cc(N2CCCC(C)(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone?
The InChIKey is PCQIWZGASOXWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(19)14-11-13(5-6-15(14)18(20)21)17-9-4-7-16(2,3)8-10-17/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone?
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone has a molecular weight of 290.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).