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

C8H9N3O4 — CID 23624585

IUPACethenyl 3-(4-nitroimidazol-1-yl)propanoate
SMILESC=COC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O4/c1-2-15-8(12)3-4-10-5-7(9-6-10)11(13)14/h2,5-6H,1,3-4H2
InChIKeyLDOVLULERKODNP-UHFFFAOYSA-N
MW211.18 g/mol
LogP0.87
Rot. Bonds5

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

ethenyl 3-(4-nitroimidazol-1-yl)propanoate (PubChem CID 23624585) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is ethenyl 3-(4-nitroimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethenyl 3-(4-nitroimidazol-1-yl)propanoate
PubChem CID23624585
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Nameethenyl 3-(4-nitroimidazol-1-yl)propanoate
SMILESC=COC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O4/c1-2-15-8(12)3-4-10-5-7(9-6-10)11(13)14/h2,5-6H,1,3-4H2
InChIKeyLDOVLULERKODNP-UHFFFAOYSA-N
XLogP0.87
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
butyl 3-(4-nitroimidazol-1-yl)propanoate
CID 112725093
ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
(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
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
CID 43416872
1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one
CID 60726597
1-hexyl-4-nitroimidazole
CID 26793694
ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594
1-(4-hydroxypiperidin-1-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
CID 43416887
3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione
CID 66061360
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-(4-nitroimidazol-1-yl)propanamide
CID 115902382

Frequently Asked Questions

What is the IUPAC name of ethenyl 3-(4-nitroimidazol-1-yl)propanoate?
The IUPAC name of ethenyl 3-(4-nitroimidazol-1-yl)propanoate (CID 23624585) is ethenyl 3-(4-nitroimidazol-1-yl)propanoate.
What is the SMILES notation for ethenyl 3-(4-nitroimidazol-1-yl)propanoate?
The canonical SMILES for ethenyl 3-(4-nitroimidazol-1-yl)propanoate is C=COC(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of ethenyl 3-(4-nitroimidazol-1-yl)propanoate?
The InChIKey is LDOVLULERKODNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4/c1-2-15-8(12)3-4-10-5-7(9-6-10)11(13)14/h2,5-6H,1,3-4H2.
What are the key properties of ethenyl 3-(4-nitroimidazol-1-yl)propanoate?
ethenyl 3-(4-nitroimidazol-1-yl)propanoate has a molecular weight of 211.18 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-(4-nitroimidazol-1-yl)propanoate is sourced from PubChem (CID 23624585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).