1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate

C17H19N3O5 — CID 56680245

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)c1
InChIInChI=1S/C17H19N3O5/c1-12(11-19-13(2)18-10-16(19)20(22)23)25-17(21)8-7-14-5-4-6-15(9-14)24-3/h4-10,12H,11H2,1-3H3/b8-7+
InChIKeyQQWDJYBYQDDECJ-BQYQJAHWSA-N
MW345.36 g/mol
LogP2.75
Rot. Bonds7

About 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 56680245) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID56680245
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)c1
InChIInChI=1S/C17H19N3O5/c1-12(11-19-13(2)18-10-16(19)20(22)23)25-17(21)8-7-14-5-4-6-15(9-14)24-3/h4-10,12H,11H2,1-3H3/b8-7+
InChIKeyQQWDJYBYQDDECJ-BQYQJAHWSA-N
XLogP2.75
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate
CID 56663239
7-O-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-4-methylcoumarine (1a)
CID 57387138
6-O-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-4-methylcoumarine (1b)
CID 57387139
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 53357343
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 56659767
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
CID 56666727
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 56670098
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 56673612
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 56673665
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 56683579
3-ethoxy-4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]benzaldehyde
CID 3589847
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methyl-5-nitroimidazole
CID 17951743

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 56680245) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)c1.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is QQWDJYBYQDDECJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-12(11-19-13(2)18-10-16(19)20(22)23)25-17(21)8-7-14-5-4-6-15(9-14)24-3/h4-10,12H,11H2,1-3H3/b8-7+.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 345.36 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 56680245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).