1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate

C17H19N3O4 — CID 56666727

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C17H19N3O4/c1-12-4-6-15(7-5-12)8-9-17(21)24-13(2)11-19-14(3)18-10-16(19)20(22)23/h4-10,13H,11H2,1-3H3/b9-8+
InChIKeyCNZCTBKBEXMYGJ-CMDGGOBGSA-N
MW329.36 g/mol
LogP3.05
Rot. Bonds6

About 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 56666727) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID56666727
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C17H19N3O4/c1-12-4-6-15(7-5-12)8-9-17(21)24-13(2)11-19-14(3)18-10-16(19)20(22)23/h4-10,13H,11H2,1-3H3/b9-8+
InChIKeyCNZCTBKBEXMYGJ-CMDGGOBGSA-N
XLogP3.05
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methylphenyl)prop-2-enoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate (CID 56666727) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is CNZCTBKBEXMYGJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12-4-6-15(7-5-12)8-9-17(21)24-13(2)11-19-14(3)18-10-16(19)20(22)23/h4-10,13H,11H2,1-3H3/b9-8+.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 329.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 56666727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).