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

C17H19N3O5 — CID 56673612

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OC(C)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C17H19N3O5/c1-12(11-19-13(2)18-10-16(19)20(22)23)25-17(21)9-8-14-6-4-5-7-15(14)24-3/h4-10,12H,11H2,1-3H3/b9-8+
InChIKeyVSVUXSLTKHNYSN-CMDGGOBGSA-N
MW345.36 g/mol
LogP2.75
Rot. Bonds7

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

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 56673612) 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-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID56673612
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OC(C)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C17H19N3O5/c1-12(11-19-13(2)18-10-16(19)20(22)23)25-17(21)9-8-14-6-4-5-7-15(14)24-3/h4-10,12H,11H2,1-3H3/b9-8+
InChIKeyVSVUXSLTKHNYSN-CMDGGOBGSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 56673612) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OC(C)Cn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is VSVUXSLTKHNYSN-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-12(11-19-13(2)18-10-16(19)20(22)23)25-17(21)9-8-14-6-4-5-7-15(14)24-3/h4-10,12H,11H2,1-3H3/b9-8+.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-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-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 56673612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).