N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide

C11H16N4O3 — CID 134135350

IUPACN-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide
SMILESCn1c([N+](=O)[O-])cnc1C(=O)NC1CCCCC1
InChIInChI=1S/C11H16N4O3/c1-14-9(15(17)18)7-12-10(14)11(16)13-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,13,16)
InChIKeyKJKSTMVAOFFYLH-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.39
Rot. Bonds3

About N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide

N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide (PubChem CID 134135350) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide
PubChem CID134135350
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC NameN-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide
SMILESCn1c([N+](=O)[O-])cnc1C(=O)NC1CCCCC1
InChIInChI=1S/C11H16N4O3/c1-14-9(15(17)18)7-12-10(14)11(16)13-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,13,16)
InChIKeyKJKSTMVAOFFYLH-UHFFFAOYSA-N
XLogP1.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide?
The IUPAC name of N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide (CID 134135350) is N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide?
The canonical SMILES for N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide is Cn1c([N+](=O)[O-])cnc1C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide?
The InChIKey is KJKSTMVAOFFYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-14-9(15(17)18)7-12-10(14)11(16)13-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,13,16).
What are the key properties of N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide?
N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide has a molecular weight of 252.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide is sourced from PubChem (CID 134135350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).