azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone

C13H15FN2O3 — CID 115692646

IUPACazepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
SMILESO=C(c1ccc(F)cc1[N+](=O)[O-])N1CCCCCC1
InChIInChI=1S/C13H15FN2O3/c14-10-5-6-11(12(9-10)16(18)19)13(17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2
InChIKeyMCOXHYIRNQLEPA-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.75
Rot. Bonds2

About azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone

azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone (PubChem CID 115692646) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
PubChem CID115692646
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Nameazepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
SMILESO=C(c1ccc(F)cc1[N+](=O)[O-])N1CCCCCC1
InChIInChI=1S/C13H15FN2O3/c14-10-5-6-11(12(9-10)16(18)19)13(17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2
InChIKeyMCOXHYIRNQLEPA-UHFFFAOYSA-N
XLogP2.75
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119652
[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188
azepan-1-yl-(4-fluoro-2-hydroxyphenyl)methanone
CID 113304514
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
(4-fluoro-2-iodophenyl)-piperidin-1-ylmethanone
CID 103615017
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
[2-(1-aminoethyl)morpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
CID 115737892
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone?
The IUPAC name of azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone (CID 115692646) is azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone.
What is the SMILES notation for azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone?
The canonical SMILES for azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone is O=C(c1ccc(F)cc1[N+](=O)[O-])N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone?
The InChIKey is MCOXHYIRNQLEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-10-5-6-11(12(9-10)16(18)19)13(17)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2.
What are the key properties of azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone?
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone has a molecular weight of 266.27 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone is sourced from PubChem (CID 115692646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).