2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate

C9H14N4O4 — CID 23274581

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)N(C)C
InChIInChI=1S/C9H14N4O4/c1-7-10-6-8(13(15)16)12(7)4-5-17-9(14)11(2)3/h6H,4-5H2,1-3H3
InChIKeyPQFLHIPUSXXPPJ-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.80
Rot. Bonds4

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate (PubChem CID 23274581) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate
PubChem CID23274581
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)N(C)C
InChIInChI=1S/C9H14N4O4/c1-7-10-6-8(13(15)16)12(7)4-5-17-9(14)11(2)3/h6H,4-5H2,1-3H3
InChIKeyPQFLHIPUSXXPPJ-UHFFFAOYSA-N
XLogP0.80
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate (CID 23274581) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)N(C)C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate?
The InChIKey is PQFLHIPUSXXPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-7-10-6-8(13(15)16)12(7)4-5-17-9(14)11(2)3/h6H,4-5H2,1-3H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N,N-dimethylcarbamate has a molecular weight of 242.23 g/mol, XLogP of 0.80, 4 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 N,N-dimethylcarbamate is sourced from PubChem (CID 23274581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).