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

C16H15Cl2N3O4 — CID 56666728

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl2N3O4/c1-10(9-20-11(2)19-8-15(20)21(23)24)25-16(22)6-4-12-3-5-13(17)7-14(12)18/h3-8,10H,9H2,1-2H3/b6-4+
InChIKeyUQQHDCSTTPFQHE-GQCTYLIASA-N
MW384.22 g/mol
LogP4.05
Rot. Bonds6

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

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 56666728) has the molecular formula C16H15Cl2N3O4 and a molecular weight of 384.22 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID56666728
Molecular FormulaC16H15Cl2N3O4
Molecular Weight384.22 g/mol
Exact Mass383.04
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl2N3O4/c1-10(9-20-11(2)19-8-15(20)21(23)24)25-16(22)6-4-12-3-5-13(17)7-14(12)18/h3-8,10H,9H2,1-2H3/b6-4+
InChIKeyUQQHDCSTTPFQHE-GQCTYLIASA-N
XLogP4.05
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 54.05
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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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-(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-(4-fluorophenyl)prop-2-enoate
CID 56683579
(E)-2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethylcinnamate
CID 10614224
1-{2-[(2,4-Dichlorophenyl)(phenyl)methoxy]ethyl}-2-methyl-5-nitro-1h-imidazole
CID 476888
2,4-Dichloro-benzoic acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl ester
CID 727185
1-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]propan-2-ol
CID 71740492

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 56666728) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate is Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is UQQHDCSTTPFQHE-GQCTYLIASA-N. The full InChI is InChI=1S/C16H15Cl2N3O4/c1-10(9-20-11(2)19-8-15(20)21(23)24)25-16(22)6-4-12-3-5-13(17)7-14(12)18/h3-8,10H,9H2,1-2H3/b6-4+.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 384.22 g/mol, XLogP of 4.05, 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-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 56666728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).