4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane

C12H15FN2O3 — CID 55141737

IUPAC4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane
SMILESCC1CN(c2cccc(F)c2[N+](=O)[O-])CCCO1
InChIInChI=1S/C12H15FN2O3/c1-9-8-14(6-3-7-18-9)11-5-2-4-10(13)12(11)15(16)17/h2,4-5,9H,3,6-8H2,1H3
InChIKeyUERMBMIEOPOFDV-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.35
Rot. Bonds2

About 4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane

4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane (PubChem CID 55141737) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane
PubChem CID55141737
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane
SMILESCC1CN(c2cccc(F)c2[N+](=O)[O-])CCCO1
InChIInChI=1S/C12H15FN2O3/c1-9-8-14(6-3-7-18-9)11-5-2-4-10(13)12(11)15(16)17/h2,4-5,9H,3,6-8H2,1H3
InChIKeyUERMBMIEOPOFDV-UHFFFAOYSA-N
XLogP2.35
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.35
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

4-(3-fluoro-2-nitrophenyl)-2-methylmorpholine
CID 61396882
4-(3-chloro-2-nitrophenyl)-2-methylmorpholine
CID 104838773
1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 62974493
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500
4-[1-(3-fluoro-2-nitrophenyl)pyrrolidin-3-yl]morpholine
CID 63171297
[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
CID 62974876
2-(4-bromophenyl)-4-(3-fluoro-2-nitrophenyl)morpholine
CID 47983349
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 114961683
2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzaldehyde
CID 62973418
4,4-diethyl-1-(3-fluoro-2-nitrophenyl)piperidine
CID 63549434
[3-fluoro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 62972334

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane?
The IUPAC name of 4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane (CID 55141737) is 4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane is CC1CN(c2cccc(F)c2[N+](=O)[O-])CCCO1.
What is the InChIKey of 4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane?
The InChIKey is UERMBMIEOPOFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-9-8-14(6-3-7-18-9)11-5-2-4-10(13)12(11)15(16)17/h2,4-5,9H,3,6-8H2,1H3.
What are the key properties of 4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane?
4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane has a molecular weight of 254.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane is sourced from PubChem (CID 55141737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).