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Propenidazole

C11H13N3O5 — CID 6446788

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1ncc([N+](=O)[O-])n1C)C(C)=O
InChIInChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+
InChIKeyGCHKUUOPYMFGEY-VMPITWQZSA-N
MW267.24 g/mol
LogP0.86
Rot. Bonds5

About Propenidazole

Propenidazole (PubChem CID 6446788) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound NamePropenidazole
PubChem CID6446788
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Nameethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1ncc([N+](=O)[O-])n1C)C(C)=O
InChIInChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+
InChIKeyGCHKUUOPYMFGEY-VMPITWQZSA-N
XLogP0.86
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate
CID 3050434
2-[(1-Methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoic acid
CID 54231068
diethyl 2-[(E)-4-(4-nitroimidazol-1-yl)but-2-enyl]propanedioate
CID 141386990
ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate
CID 15356899
Methyl 2-methyl-4-(4-nitroimidazol-1-yl)but-2-enoate
CID 77075030
2-Ethyl-4-(4-nitroimidazol-1-yl)but-2-enoic acid
CID 77102058
Methyl 2-ethyl-4-(4-nitroimidazol-1-yl)but-2-enoate
CID 77102165

Frequently Asked Questions

What is the IUPAC name of Propenidazole?
The IUPAC name of Propenidazole (CID 6446788) is ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for Propenidazole?
The canonical SMILES for Propenidazole is CCOC(=O)/C(=C/c1ncc([N+](=O)[O-])n1C)C(C)=O.
What is the InChIKey of Propenidazole?
The InChIKey is GCHKUUOPYMFGEY-VMPITWQZSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+.
What are the key properties of Propenidazole?
Propenidazole has a molecular weight of 267.24 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Propenidazole is sourced from PubChem (CID 6446788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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