ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane

C13H23N3O4 — CID 67769246

IUPACethyl 2-(4-nitroimidazol-1-yl)acetate;hexane
SMILESCCCCCC.CCOC(=O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C7H9N3O4.C6H14/c1-2-14-7(11)4-9-3-6(8-5-9)10(12)13;1-3-5-6-4-2/h3,5H,2,4H2,1H3;3-6H2,1-2H3
InChIKeyHEPOFWQPYLSKEI-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.94
Rot. Bonds7

About ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane

ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane (PubChem CID 67769246) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane.

Molecular Properties

Compound Nameethyl 2-(4-nitroimidazol-1-yl)acetate;hexane
PubChem CID67769246
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Nameethyl 2-(4-nitroimidazol-1-yl)acetate;hexane
SMILESCCCCCC.CCOC(=O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C7H9N3O4.C6H14/c1-2-14-7(11)4-9-3-6(8-5-9)10(12)13;1-3-5-6-4-2/h3,5H,2,4H2,1H3;3-6H2,1-2H3
InChIKeyHEPOFWQPYLSKEI-UHFFFAOYSA-N
XLogP2.94
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
1-hexyl-4-nitroimidazole
CID 26793694
butyl 3-(4-nitroimidazol-1-yl)propanoate
CID 112725093
ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
diethyl 3-methyl-5-[[2-(4-nitroimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 3103707
N-[(4-ethylphenyl)methyl]-N-methyl-2-(4-nitroimidazol-1-yl)acetamide
CID 24669578
1-(4-nitroimidazol-1-yl)ethyl pentanoate
CID 86232157
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
1-morpholin-4-yl-2-(4-nitroimidazol-1-yl)ethanone
CID 820115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane?
The IUPAC name of ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane (CID 67769246) is ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane.
What is the SMILES notation for ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane?
The canonical SMILES for ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane is CCCCCC.CCOC(=O)Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane?
The InChIKey is HEPOFWQPYLSKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4.C6H14/c1-2-14-7(11)4-9-3-6(8-5-9)10(12)13;1-3-5-6-4-2/h3,5H,2,4H2,1H3;3-6H2,1-2H3.
What are the key properties of ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane?
ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane has a molecular weight of 285.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane is sourced from PubChem (CID 67769246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).