2-(5-nitroimidazol-1-yl)ethyl pentanoate

C10H15N3O4 — CID 154144049

IUPAC2-(5-nitroimidazol-1-yl)ethyl pentanoate
SMILESCCCCC(=O)OCCn1cncc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-2-3-4-10(14)17-6-5-12-8-11-7-9(12)13(15)16/h7-8H,2-6H2,1H3
InChIKeyNBLYLCZBVZJTPG-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.52
Rot. Bonds7

About 2-(5-nitroimidazol-1-yl)ethyl pentanoate

2-(5-nitroimidazol-1-yl)ethyl pentanoate (PubChem CID 154144049) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(5-nitroimidazol-1-yl)ethyl pentanoate.

Molecular Properties

Compound Name2-(5-nitroimidazol-1-yl)ethyl pentanoate
PubChem CID154144049
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-(5-nitroimidazol-1-yl)ethyl pentanoate
SMILESCCCCC(=O)OCCn1cncc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-2-3-4-10(14)17-6-5-12-8-11-7-9(12)13(15)16/h7-8H,2-6H2,1H3
InChIKeyNBLYLCZBVZJTPG-UHFFFAOYSA-N
XLogP1.52
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.52
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

4-(5-nitroimidazol-1-yl)butan-2-one
CID 163575690
2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate
CID 58607854
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
butyl 3-(4-nitroimidazol-1-yl)propanoate
CID 112725093
2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate
CID 25032783
2-(5-methylimidazol-1-yl)ethyl acetate
CID 154705387
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate
CID 55913349
5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one
CID 159535891
bismuthane;propyl pentanoate
CID 174550006
3-butylimidazole-4-carboxylic acid
CID 14460718
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride
CID 174382996

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitroimidazol-1-yl)ethyl pentanoate?
The IUPAC name of 2-(5-nitroimidazol-1-yl)ethyl pentanoate (CID 154144049) is 2-(5-nitroimidazol-1-yl)ethyl pentanoate.
What is the SMILES notation for 2-(5-nitroimidazol-1-yl)ethyl pentanoate?
The canonical SMILES for 2-(5-nitroimidazol-1-yl)ethyl pentanoate is CCCCC(=O)OCCn1cncc1[N+](=O)[O-].
What is the InChIKey of 2-(5-nitroimidazol-1-yl)ethyl pentanoate?
The InChIKey is NBLYLCZBVZJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-2-3-4-10(14)17-6-5-12-8-11-7-9(12)13(15)16/h7-8H,2-6H2,1H3.
What are the key properties of 2-(5-nitroimidazol-1-yl)ethyl pentanoate?
2-(5-nitroimidazol-1-yl)ethyl pentanoate has a molecular weight of 241.25 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitroimidazol-1-yl)ethyl pentanoate is sourced from PubChem (CID 154144049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).