ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate

C11H13N3O5 — CID 6446788

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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 ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate

ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate (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 Nameethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate
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

Dimethyl ((1-methyl-5-nitro-1H-imidazol-2-yl)methylene)propanedioate
CID 150386
Ethyl 2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate
CID 3050434
(2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoic acid
CID 21533525
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 (E)-2-methyl-4-(4-nitroimidazol-1-yl)but-2-enoate
CID 65649427
ethyl (2Z)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate
CID 73952186
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
ethyl (E)-4-(4-nitroimidazol-1-yl)but-2-enoate
CID 80279806

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate (CID 6446788) is ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/c1ncc([N+](=O)[O-])n1C)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate?
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 ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate?
ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate 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 ethyl (2E)-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 6446788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).