2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate

C13H11Cl2N3O4 — CID 727185

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O4/c1-8-16-7-12(18(20)21)17(8)4-5-22-13(19)10-3-2-9(14)6-11(10)15/h2-3,6-7H,4-5H2,1H3
InChIKeyUPOGOBRIGAKYDA-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.26
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate (PubChem CID 727185) has the molecular formula C13H11Cl2N3O4 and a molecular weight of 344.15 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate
PubChem CID727185
Molecular FormulaC13H11Cl2N3O4
Molecular Weight344.15 g/mol
Exact Mass343.01
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O4/c1-8-16-7-12(18(20)21)17(8)4-5-22-13(19)10-3-2-9(14)6-11(10)15/h2-3,6-7H,4-5H2,1H3
InChIKeyUPOGOBRIGAKYDA-UHFFFAOYSA-N
XLogP3.26
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Metronidazole Benzoate
CID 83213
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 56666728
1-{2-[(2,4-Dichlorophenyl)(phenyl)methoxy]ethyl}-2-methyl-5-nitro-1h-imidazole
CID 476888
[2,2,2-Trifluoro-1-(1-methylimidazol-2-yl)ethyl] 4-chlorobenzoate
CID 16329155
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-bromobenzoate
CID 1083538
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 3-fluorobenzoate
CID 34885361
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 3,4-dichlorobenzoate
CID 137633037
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 2-chloro-4,5-difluorobenzoate
CID 137647287
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 2,5-dichlorobenzoate
CID 137655722
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate
CID 68779714
2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 4-methylbenzoate
CID 133716025
[1-(2,4-Dichlorophenyl)-2-imidazol-1-ylethyl] dodecanoate;nitric acid
CID 12460767

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate (CID 727185) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate?
The InChIKey is UPOGOBRIGAKYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O4/c1-8-16-7-12(18(20)21)17(8)4-5-22-13(19)10-3-2-9(14)6-11(10)15/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate has a molecular weight of 344.15 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2,4-dichlorobenzoate is sourced from PubChem (CID 727185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).