1-ethyl-2-nitroimidazole

C5H7N3O2 — CID 19802537

IUPAC1-ethyl-2-nitroimidazole
SMILESCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O2/c1-2-7-4-3-6-5(7)8(9)10/h3-4H,2H2,1H3
InChIKeyMABXKNBNVAVNDP-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.81
Rot. Bonds2

About 1-ethyl-2-nitroimidazole

1-ethyl-2-nitroimidazole (PubChem CID 19802537) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 1-ethyl-2-nitroimidazole.

Molecular Properties

Compound Name1-ethyl-2-nitroimidazole
PubChem CID19802537
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name1-ethyl-2-nitroimidazole
SMILESCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O2/c1-2-7-4-3-6-5(7)8(9)10/h3-4H,2H2,1H3
InChIKeyMABXKNBNVAVNDP-UHFFFAOYSA-N
XLogP0.81
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.81
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

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2,2-difluoro-3-(2-nitroimidazol-1-yl)propan-1-ol
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2-nitro-1-pent-3-ynylimidazole
CID 89320672
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
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1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole
CID 10012938
2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine
CID 164724280
1-iodo-2-nitroimidazole
CID 118983497
N-[2-(2-nitroimidazol-1-yl)ethyl]methanesulfonamide
CID 72712919
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
(2S)-3-(2-nitroimidazol-1-yl)(214C)propane-1,2-diol
CID 10702803
2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole
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(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-nitroimidazole?
The IUPAC name of 1-ethyl-2-nitroimidazole (CID 19802537) is 1-ethyl-2-nitroimidazole.
What is the SMILES notation for 1-ethyl-2-nitroimidazole?
The canonical SMILES for 1-ethyl-2-nitroimidazole is CCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-2-nitroimidazole?
The InChIKey is MABXKNBNVAVNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-2-7-4-3-6-5(7)8(9)10/h3-4H,2H2,1H3.
What are the key properties of 1-ethyl-2-nitroimidazole?
1-ethyl-2-nitroimidazole has a molecular weight of 141.13 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-nitroimidazole is sourced from PubChem (CID 19802537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).