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

C16H16BrN3O4 — CID 56676984

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-5-13-3-6-14(17)7-4-13/h3-9,11H,10H2,1-2H3/b8-5+
InChIKeyWSLATOYWBPWNIP-VMPITWQZSA-N
MW394.23 g/mol
LogP3.51
Rot. Bonds6

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

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 56676984) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID56676984
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-5-13-3-6-14(17)7-4-13/h3-9,11H,10H2,1-2H3/b8-5+
InChIKeyWSLATOYWBPWNIP-VMPITWQZSA-N
XLogP3.51
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 53.51
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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Related Compounds

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate
CID 56663239
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate
CID 53357207
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-chlorophenyl)prop-2-enoate
CID 56663300
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-bromophenyl)prop-2-enoate
CID 56666675
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-(2-chlorophenyl)prop-2-enoate
CID 56670097
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-naphthalen-1-ylprop-2-enoate
CID 56670152
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-bromophenyl)prop-2-enoate
CID 56683578
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 56683579
[2-Acetyloxy-1-(4-bromophenyl)-2-(1-methyl-5-nitroimidazol-2-yl)ethyl] acetate
CID 44186541

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate (CID 56676984) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate is Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is WSLATOYWBPWNIP-VMPITWQZSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-5-13-3-6-14(17)7-4-13/h3-9,11H,10H2,1-2H3/b8-5+.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 394.23 g/mol, XLogP of 3.51, 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-bromophenyl)prop-2-enoate is sourced from PubChem (CID 56676984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).