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

C16H17N3O4 — CID 56663239

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H17N3O4/c1-12(11-18-13(2)17-10-15(18)19(21)22)23-16(20)9-8-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3/b9-8+
InChIKeyTZXXWUAWBWQFHZ-CMDGGOBGSA-N
MW315.33 g/mol
LogP2.74
Rot. Bonds6

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

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate (PubChem CID 56663239) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate
PubChem CID56663239
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H17N3O4/c1-12(11-18-13(2)17-10-15(18)19(21)22)23-16(20)9-8-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3/b9-8+
InChIKeyTZXXWUAWBWQFHZ-CMDGGOBGSA-N
XLogP2.74
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.74
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

Metronidazole Benzoate
CID 83213
1-(2-(Diphenylmethoxy)ethyl)-2-methyl-5-nitroimidazole
CID 476882
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-(2,4-dichlorophenyl)prop-2-enoate
CID 56666728
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-methoxyphenyl)prop-2-enoate
CID 56673612

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate (CID 56663239) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate is Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate?
The InChIKey is TZXXWUAWBWQFHZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-12(11-18-13(2)17-10-15(18)19(21)22)23-16(20)9-8-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3/b9-8+.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate has a molecular weight of 315.33 g/mol, XLogP of 2.74, 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-phenylprop-2-enoate is sourced from PubChem (CID 56663239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).