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

C20H19N3O4 — CID 56670152

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C20H19N3O4/c1-14(13-22-15(2)21-12-19(22)23(25)26)27-20(24)11-10-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,14H,13H2,1-2H3/b11-10+
InChIKeyLFAMAZNGBGZHCL-ZHACJKMWSA-N
MW365.39 g/mol
LogP3.90
Rot. Bonds6

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

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate (PubChem CID 56670152) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate
PubChem CID56670152
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C20H19N3O4/c1-14(13-22-15(2)21-12-19(22)23(25)26)27-20(24)11-10-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,14H,13H2,1-2H3/b11-10+
InChIKeyLFAMAZNGBGZHCL-ZHACJKMWSA-N
XLogP3.90
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.90
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-naphthalen-1-ylprop-2-enoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate (CID 56670152) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate is Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1cccc2ccccc12.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate?
The InChIKey is LFAMAZNGBGZHCL-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14(13-22-15(2)21-12-19(22)23(25)26)27-20(24)11-10-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,14H,13H2,1-2H3/b11-10+.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-naphthalen-1-ylprop-2-enoate has a molecular weight of 365.39 g/mol, XLogP of 3.90, 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-naphthalen-1-ylprop-2-enoate is sourced from PubChem (CID 56670152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).