1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one

C16H20N4O3 — CID 10781678

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one
SMILESO=C1N(c2cccc([N+](=O)[O-])c2)CCN1C1CN2CCC1CC2
InChIInChI=1S/C16H20N4O3/c21-16-18(13-2-1-3-14(10-13)20(22)23)8-9-19(16)15-11-17-6-4-12(15)5-7-17/h1-3,10,12,15H,4-9,11H2
InChIKeyIUNCSMWCZTUPAK-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.93
Rot. Bonds3

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one (PubChem CID 10781678) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one
PubChem CID10781678
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one
SMILESO=C1N(c2cccc([N+](=O)[O-])c2)CCN1C1CN2CCC1CC2
InChIInChI=1S/C16H20N4O3/c21-16-18(13-2-1-3-14(10-13)20(22)23)8-9-19(16)15-11-17-6-4-12(15)5-7-17/h1-3,10,12,15H,4-9,11H2
InChIKeyIUNCSMWCZTUPAK-UHFFFAOYSA-N
XLogP1.93
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.93
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

N-(3-nitrophenyl)-4-phenylpiperazine-1-carboxamide
CID 2984447
1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-phenyl-imidazolidin-2-one
CID 10730827
4-Methyl-3-(3-nitrophenyl)-1-phenylimidazolidin-2-one
CID 102456453
4-methyl-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 17419262
4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 11717479
1-(1-Azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one;hydrochloride
CID 20081914
1-(1-Azabicyclo[2.2.2]octan-3-yl)-3-(3-chloro-4-nitrophenyl)imidazolidin-2-one
CID 20081923
1-(1-Azabicyclo[2.2.2]octan-3-yl)-3-(4-chloro-3-nitrophenyl)imidazolidin-2-one;hydrochloride
CID 20081928
1-(3-Nitrophenyl)-3-phenylimidazolidin-2-one
CID 21827091
(4-(4-Nitrophenyl)piperazin-1-yl)(piperidin-1-yl)methanone
CID 30042343
4-(4-methylpiperazin-1-yl)-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 58812911
3-amino-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 61295716

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one (CID 10781678) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one is O=C1N(c2cccc([N+](=O)[O-])c2)CCN1C1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one?
The InChIKey is IUNCSMWCZTUPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-16-18(13-2-1-3-14(10-13)20(22)23)8-9-19(16)15-11-17-6-4-12(15)5-7-17/h1-3,10,12,15H,4-9,11H2.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one has a molecular weight of 316.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-nitrophenyl)imidazolidin-2-one is sourced from PubChem (CID 10781678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).