1-(4-nitroimidazol-1-yl)ethyl pentanoate

C10H15N3O4 — CID 86232157

IUPAC1-(4-nitroimidazol-1-yl)ethyl pentanoate
SMILESCCCCC(=O)OC(C)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O4/c1-3-4-5-10(14)17-8(2)12-6-9(11-7-12)13(15)16/h6-8H,3-5H2,1-2H3
InChIKeyFTFBBTGEJNVVJX-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.04
Rot. Bonds6

About 1-(4-nitroimidazol-1-yl)ethyl pentanoate

1-(4-nitroimidazol-1-yl)ethyl pentanoate (PubChem CID 86232157) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-(4-nitroimidazol-1-yl)ethyl pentanoate.

Molecular Properties

Compound Name1-(4-nitroimidazol-1-yl)ethyl pentanoate
PubChem CID86232157
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name1-(4-nitroimidazol-1-yl)ethyl pentanoate
SMILESCCCCC(=O)OC(C)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O4/c1-3-4-5-10(14)17-8(2)12-6-9(11-7-12)13(15)16/h6-8H,3-5H2,1-2H3
InChIKeyFTFBBTGEJNVVJX-UHFFFAOYSA-N
XLogP2.04
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.04
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'}

Analyze 1-(4-nitroimidazol-1-yl)ethyl pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-nitroimidazol-1-yl)butan-2-one
CID 62023344
methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate
CID 15163430
butyl 3-(4-nitroimidazol-1-yl)propanoate
CID 112725093
ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane
CID 67769246
1-hexyl-4-nitroimidazole
CID 26793694
ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate
CID 20711237
ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594
3-methoxy-2-(4-nitroimidazol-1-yl)propanehydrazide
CID 103229845
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitroimidazol-1-yl)ethyl pentanoate?
The IUPAC name of 1-(4-nitroimidazol-1-yl)ethyl pentanoate (CID 86232157) is 1-(4-nitroimidazol-1-yl)ethyl pentanoate.
What is the SMILES notation for 1-(4-nitroimidazol-1-yl)ethyl pentanoate?
The canonical SMILES for 1-(4-nitroimidazol-1-yl)ethyl pentanoate is CCCCC(=O)OC(C)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-nitroimidazol-1-yl)ethyl pentanoate?
The InChIKey is FTFBBTGEJNVVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-4-5-10(14)17-8(2)12-6-9(11-7-12)13(15)16/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(4-nitroimidazol-1-yl)ethyl pentanoate?
1-(4-nitroimidazol-1-yl)ethyl pentanoate has a molecular weight of 241.25 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroimidazol-1-yl)ethyl pentanoate is sourced from PubChem (CID 86232157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).