5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine

C16H18FN3O4 — CID 159678850

IUPAC5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine
SMILESO=[N+]([O-])C1(F)C=CC=CC1.O=[N+]([O-])c1ccccc1N1CCCC1
InChIInChI=1S/C10H12N2O2.C6H6FNO2/c13-12(14)10-6-2-1-5-9(10)11-7-3-4-8-11;7-6(8(9)10)4-2-1-3-5-6/h1-2,5-6H,3-4,7-8H2;1-4H,5H2
InChIKeyMUYNKWYHMSQTEK-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.64
Rot. Bonds3

About 5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine

5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine (PubChem CID 159678850) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is 5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine
PubChem CID159678850
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine
SMILESO=[N+]([O-])C1(F)C=CC=CC1.O=[N+]([O-])c1ccccc1N1CCCC1
InChIInChI=1S/C10H12N2O2.C6H6FNO2/c13-12(14)10-6-2-1-5-9(10)11-7-3-4-8-11;7-6(8(9)10)4-2-1-3-5-6/h1-2,5-6H,3-4,7-8H2;1-4H,5H2
InChIKeyMUYNKWYHMSQTEK-UHFFFAOYSA-N
XLogP3.64
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(2-nitrophenyl)piperidine
CID 177332919
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
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CID 168514332
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
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1-(6-fluoro-2-pyridinyl)-4-(2-nitrophenyl)piperazine
CID 60579272
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
1-(2-nitrophenyl)-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 71098367
2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 60641587
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine?
The IUPAC name of 5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine (CID 159678850) is 5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine.
What is the SMILES notation for 5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine?
The canonical SMILES for 5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine is O=[N+]([O-])C1(F)C=CC=CC1.O=[N+]([O-])c1ccccc1N1CCCC1.
What is the InChIKey of 5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine?
The InChIKey is MUYNKWYHMSQTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C6H6FNO2/c13-12(14)10-6-2-1-5-9(10)11-7-3-4-8-11;7-6(8(9)10)4-2-1-3-5-6/h1-2,5-6H,3-4,7-8H2;1-4H,5H2.
What are the key properties of 5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine?
5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine has a molecular weight of 335.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-nitrocyclohexa-1,3-diene;1-(2-nitrophenyl)pyrrolidine is sourced from PubChem (CID 159678850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).