1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one

C11H16N4O3 — CID 22904731

IUPAC1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one
SMILESO=C(CN1CCCCC1)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7H,1-3,5-6,8-9H2
InChIKeyUAEDYAYQMDVAFU-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.85
Rot. Bonds5

About 1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one

1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one (PubChem CID 22904731) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one.

Molecular Properties

Compound Name1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one
PubChem CID22904731
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one
SMILESO=C(CN1CCCCC1)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7H,1-3,5-6,8-9H2
InChIKeyUAEDYAYQMDVAFU-UHFFFAOYSA-N
XLogP0.85
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
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

potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
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1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one
CID 154089449
1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride
CID 67157777
(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 54146711
1-ethyl-2-nitroimidazole
CID 19802537
2-(2-nitroimidazol-1-yl)ethanimidamide
CID 121403945
2-[4,7-bis(carboxymethyl)-10-[2-[6-(2-nitroimidazol-1-yl)hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134545200
(2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate
CID 91000221
N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 58672080
1-(3-fluoropiperidin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 24822094
N-[(Z)-2,3-difluorobut-2-enyl]-2-(2-nitroimidazol-1-yl)acetamide
CID 148887354

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one?
The IUPAC name of 1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one (CID 22904731) is 1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one.
What is the SMILES notation for 1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one?
The canonical SMILES for 1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one is O=C(CN1CCCCC1)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one?
The InChIKey is UAEDYAYQMDVAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7H,1-3,5-6,8-9H2.
What are the key properties of 1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one?
1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one has a molecular weight of 252.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one is sourced from PubChem (CID 22904731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).