N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine

C13H22N4O2 — CID 103554797

IUPACN-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine
SMILESCCC1CCCCC1Nc1c([N+](=O)[O-])nc(C)n1C
InChIInChI=1S/C13H22N4O2/c1-4-10-7-5-6-8-11(10)15-12-13(17(18)19)14-9(2)16(12)3/h10-11,15H,4-8H2,1-3H3
InChIKeyAIFXZWDNXCTRBF-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.02
Rot. Bonds4

About N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine

N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine (PubChem CID 103554797) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine
PubChem CID103554797
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC NameN-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine
SMILESCCC1CCCCC1Nc1c([N+](=O)[O-])nc(C)n1C
InChIInChI=1S/C13H22N4O2/c1-4-10-7-5-6-8-11(10)15-12-13(17(18)19)14-9(2)16(12)3/h10-11,15H,4-8H2,1-3H3
InChIKeyAIFXZWDNXCTRBF-UHFFFAOYSA-N
XLogP3.02
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.02
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-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine?
The IUPAC name of N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine (CID 103554797) is N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine is CCC1CCCCC1Nc1c([N+](=O)[O-])nc(C)n1C.
What is the InChIKey of N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine?
The InChIKey is AIFXZWDNXCTRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-4-10-7-5-6-8-11(10)15-12-13(17(18)19)14-9(2)16(12)3/h10-11,15H,4-8H2,1-3H3.
What are the key properties of N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine?
N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine has a molecular weight of 266.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 103554797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).