1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride

C13H20ClN5O3 — CID 119636443

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C13H19N5O3.ClH/c1-9-14-12(18(20)21)7-17(9)8-13(19)16-5-4-10-2-3-11(6-16)15-10;/h7,10-11,15H,2-6,8H2,1H3;1H
InChIKeyWLODOTZVSJBOIL-UHFFFAOYSA-N
MW329.79 g/mol
LogP0.87
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride (PubChem CID 119636443) has the molecular formula C13H20ClN5O3 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride
PubChem CID119636443
Molecular FormulaC13H20ClN5O3
Molecular Weight329.79 g/mol
Exact Mass329.13
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C13H19N5O3.ClH/c1-9-14-12(18(20)21)7-17(9)8-13(19)16-5-4-10-2-3-11(6-16)15-10;/h7,10-11,15H,2-6,8H2,1H3;1H
InChIKeyWLODOTZVSJBOIL-UHFFFAOYSA-N
XLogP0.87
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 95161813
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1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 119649810
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CID 119644990
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CID 47458927
2-(2-methyl-4-nitroimidazol-1-yl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511457
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119638608
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119637181
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone;hydrochloride
CID 119635911
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119636056

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride (CID 119636443) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride is Cc1nc([N+](=O)[O-])cn1CC(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride?
The InChIKey is WLODOTZVSJBOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3.ClH/c1-9-14-12(18(20)21)7-17(9)8-13(19)16-5-4-10-2-3-11(6-16)15-10;/h7,10-11,15H,2-6,8H2,1H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride has a molecular weight of 329.79 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-methyl-4-nitroimidazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119636443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).