2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate

C13H12Cl2N4O4 — CID 1109978

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N4O4/c1-8-16-7-12(19(21)22)18(8)4-5-23-13(20)17-9-2-3-10(14)11(15)6-9/h2-3,6-7H,4-5H2,1H3,(H,17,20)
InChIKeyLZBIFAWBTFUUTJ-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.66
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate (PubChem CID 1109978) has the molecular formula C13H12Cl2N4O4 and a molecular weight of 359.17 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate
PubChem CID1109978
Molecular FormulaC13H12Cl2N4O4
Molecular Weight359.17 g/mol
Exact Mass358.02
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N4O4/c1-8-16-7-12(19(21)22)18(8)4-5-23-13(20)17-9-2-3-10(14)11(15)6-9/h2-3,6-7H,4-5H2,1H3,(H,17,20)
InChIKeyLZBIFAWBTFUUTJ-UHFFFAOYSA-N
XLogP3.66
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.66
H-Bond Donors ≤ 51
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 N-(3,4-dichlorophenyl)carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate (CID 1109978) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate?
The InChIKey is LZBIFAWBTFUUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O4/c1-8-16-7-12(19(21)22)18(8)4-5-23-13(20)17-9-2-3-10(14)11(15)6-9/h2-3,6-7H,4-5H2,1H3,(H,17,20).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(3,4-dichlorophenyl)carbamate has a molecular weight of 359.17 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 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 N-(3,4-dichlorophenyl)carbamate is sourced from PubChem (CID 1109978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).