butyl 3-(4-nitroimidazol-1-yl)propanoate

C10H15N3O4 — CID 112725093

IUPACbutyl 3-(4-nitroimidazol-1-yl)propanoate
SMILESCCCCOC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O4/c1-2-3-6-17-10(14)4-5-12-7-9(11-8-12)13(15)16/h7-8H,2-6H2,1H3
InChIKeyJGUBMQGPPUFWQJ-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.52
Rot. Bonds7

About butyl 3-(4-nitroimidazol-1-yl)propanoate

butyl 3-(4-nitroimidazol-1-yl)propanoate (PubChem CID 112725093) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is butyl 3-(4-nitroimidazol-1-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(4-nitroimidazol-1-yl)propanoate
PubChem CID112725093
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Namebutyl 3-(4-nitroimidazol-1-yl)propanoate
SMILESCCCCOC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O4/c1-2-3-6-17-10(14)4-5-12-7-9(11-8-12)13(15)16/h7-8H,2-6H2,1H3
InChIKeyJGUBMQGPPUFWQJ-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': '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
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
1-hexyl-4-nitroimidazole
CID 26793694
ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane
CID 67769246
ethenyl 3-(4-nitroimidazol-1-yl)propanoate
CID 23624585
butyl 3-[4-(3-hydroxypropyl)imidazol-1-yl]propanoate
CID 166402284
(NE)-N-[(7Z)-7-hydroxyimino-1,9-bis(4-nitroimidazol-1-yl)nonan-3-ylidene]hydroxylamine
CID 102398904
2-[3-(4-nitroimidazol-1-yl)propanoylamino]oxyacetic acid
CID 63913177
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-(4-nitroimidazol-1-yl)propanamide
CID 115902382
4-imidazol-1-ylbutyl 3-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 154872835
1-(4-nitroimidazol-1-yl)ethyl pentanoate
CID 86232157
3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
CID 43356517

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-nitroimidazol-1-yl)propanoate?
The IUPAC name of butyl 3-(4-nitroimidazol-1-yl)propanoate (CID 112725093) is butyl 3-(4-nitroimidazol-1-yl)propanoate.
What is the SMILES notation for butyl 3-(4-nitroimidazol-1-yl)propanoate?
The canonical SMILES for butyl 3-(4-nitroimidazol-1-yl)propanoate is CCCCOC(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of butyl 3-(4-nitroimidazol-1-yl)propanoate?
The InChIKey is JGUBMQGPPUFWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-2-3-6-17-10(14)4-5-12-7-9(11-8-12)13(15)16/h7-8H,2-6H2,1H3.
What are the key properties of butyl 3-(4-nitroimidazol-1-yl)propanoate?
butyl 3-(4-nitroimidazol-1-yl)propanoate 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 butyl 3-(4-nitroimidazol-1-yl)propanoate is sourced from PubChem (CID 112725093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).