1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one

C8H10ClN3O4 — CID 154089449

IUPAC1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one
SMILESO=C(COCCCl)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C8H10ClN3O4/c9-1-4-16-6-7(13)5-11-3-2-10-8(11)12(14)15/h2-3H,1,4-6H2
InChIKeyZPGYOXBQOZVFQY-UHFFFAOYSA-N
MW247.64 g/mol
LogP0.62
Rot. Bonds7

About 1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one

1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one (PubChem CID 154089449) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.64 g/mol. Its IUPAC name is 1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one
PubChem CID154089449
Molecular FormulaC8H10ClN3O4
Molecular Weight247.64 g/mol
Exact Mass247.04
IUPAC Name1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one
SMILESO=C(COCCCl)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C8H10ClN3O4/c9-1-4-16-6-7(13)5-11-3-2-10-8(11)12(14)15/h2-3H,1,4-6H2
InChIKeyZPGYOXBQOZVFQY-UHFFFAOYSA-N
XLogP0.62
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one
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1-(2-nitroimidazol-1-yl)-4-phenylbutan-2-one;hydrochloride
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(2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate
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1-ethyl-2-nitroimidazole
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2-(2-nitroimidazol-1-yl)ethanimidamide
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methyl 3-(2-nitroimidazol-1-yl)propanoate
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N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 58672080
N-[(Z)-2,3-difluorobut-2-enyl]-2-(2-nitroimidazol-1-yl)acetamide
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2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
CID 112500504
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one?
The IUPAC name of 1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one (CID 154089449) is 1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one?
The canonical SMILES for 1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one is O=C(COCCCl)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one?
The InChIKey is ZPGYOXBQOZVFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4/c9-1-4-16-6-7(13)5-11-3-2-10-8(11)12(14)15/h2-3H,1,4-6H2.
What are the key properties of 1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one?
1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one has a molecular weight of 247.64 g/mol, XLogP of 0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethoxy)-3-(2-nitroimidazol-1-yl)propan-2-one is sourced from PubChem (CID 154089449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).