2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

C16H20ClN3O4 — CID 119639364

IUPAC2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H20ClN3O4/c1-10(24-15-5-2-11(17)8-14(15)20(22)23)16(21)19-7-6-12-3-4-13(9-19)18-12/h2,5,8,10,12-13,18H,3-4,6-7,9H2,1H3
InChIKeyPUAUVTSSQVCWDI-UHFFFAOYSA-N
MW353.81 g/mol
LogP2.37
Rot. Bonds4

About 2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (PubChem CID 119639364) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
PubChem CID119639364
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H20ClN3O4/c1-10(24-15-5-2-11(17)8-14(15)20(22)23)16(21)19-7-6-12-3-4-13(9-19)18-12/h2,5,8,10,12-13,18H,3-4,6-7,9H2,1H3
InChIKeyPUAUVTSSQVCWDI-UHFFFAOYSA-N
XLogP2.37
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119381749
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119487218
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 120819985
2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119648306
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one
CID 119635706
2-(5-chloro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 62304501
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119634609
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370957
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314766
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (CID 119639364) is 2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is CC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The InChIKey is PUAUVTSSQVCWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-10(24-15-5-2-11(17)8-14(15)20(22)23)16(21)19-7-6-12-3-4-13(9-19)18-12/h2,5,8,10,12-13,18H,3-4,6-7,9H2,1H3.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one has a molecular weight of 353.81 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 119639364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).