2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate

C13H20N4O4 — CID 162675240

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)NC1CCCCC1
InChIInChI=1S/C13H20N4O4/c1-10-14-9-12(17(19)20)16(10)7-8-21-13(18)15-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,15,18)
InChIKeyDZFMHZUNGZRIGI-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.16
Rot. Bonds5

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate (PubChem CID 162675240) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate
PubChem CID162675240
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)NC1CCCCC1
InChIInChI=1S/C13H20N4O4/c1-10-14-9-12(17(19)20)16(10)7-8-21-13(18)15-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,15,18)
InChIKeyDZFMHZUNGZRIGI-UHFFFAOYSA-N
XLogP2.16
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate (CID 162675240) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC1CCCCC1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate?
The InChIKey is DZFMHZUNGZRIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-10-14-9-12(17(19)20)16(10)7-8-21-13(18)15-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,15,18).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate has a molecular weight of 296.33 g/mol, XLogP of 2.16, 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-cyclohexylcarbamate is sourced from PubChem (CID 162675240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).