cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate

C13H20N4O4 — CID 13011483

IUPACcyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)OC1CCCCC1
InChIInChI=1S/C13H20N4O4/c1-10-15-9-12(17(19)20)16(10)8-7-14-13(18)21-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,14,18)
InChIKeyMNOLCYJVTIPEGX-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.16
Rot. Bonds5

About cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate

cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate (PubChem CID 13011483) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
PubChem CID13011483
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Namecyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)OC1CCCCC1
InChIInChI=1S/C13H20N4O4/c1-10-15-9-12(17(19)20)16(10)8-7-14-13(18)21-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,14,18)
InChIKeyMNOLCYJVTIPEGX-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 cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
The IUPAC name of cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate (CID 13011483) is cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate.
What is the SMILES notation for cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
The canonical SMILES for cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate is Cc1ncc([N+](=O)[O-])n1CCNC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
The InChIKey is MNOLCYJVTIPEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-10-15-9-12(17(19)20)16(10)8-7-14-13(18)21-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,14,18).
What are the key properties of cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate 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 cyclohexyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 13011483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).