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

C16H16FN3O4 — CID 56659767

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C16H16FN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-7-13-5-3-4-6-14(13)17/h3-9,11H,10H2,1-2H3/b8-7+
InChIKeyXNXBNVOROGEMRP-BQYQJAHWSA-N
MW333.32 g/mol
LogP2.88
Rot. Bonds6

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

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 56659767) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID56659767
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C16H16FN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-7-13-5-3-4-6-14(13)17/h3-9,11H,10H2,1-2H3/b8-7+
InChIKeyXNXBNVOROGEMRP-BQYQJAHWSA-N
XLogP2.88
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.88
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-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate (CID 56659767) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate is Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccccc1F.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is XNXBNVOROGEMRP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-7-13-5-3-4-6-14(13)17/h3-9,11H,10H2,1-2H3/b8-7+.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 333.32 g/mol, XLogP of 2.88, 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-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 56659767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).