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

C13H22N4O2 — CID 102809610

IUPAC2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine
SMILESCc1nc([N+](=O)[O-])c(NC2CCCC(C)CC2)n1C
InChIInChI=1S/C13H22N4O2/c1-9-5-4-6-11(8-7-9)15-12-13(17(18)19)14-10(2)16(12)3/h9,11,15H,4-8H2,1-3H3
InChIKeyUZRVXHAEEINCST-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.02
Rot. Bonds3

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

2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine (PubChem CID 102809610) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine
PubChem CID102809610
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine
SMILESCc1nc([N+](=O)[O-])c(NC2CCCC(C)CC2)n1C
InChIInChI=1S/C13H22N4O2/c1-9-5-4-6-11(8-7-9)15-12-13(17(18)19)14-10(2)16(12)3/h9,11,15H,4-8H2,1-3H3
InChIKeyUZRVXHAEEINCST-UHFFFAOYSA-N
XLogP3.02
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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 2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine?
The IUPAC name of 2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine (CID 102809610) is 2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine.
What is the SMILES notation for 2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine?
The canonical SMILES for 2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine is Cc1nc([N+](=O)[O-])c(NC2CCCC(C)CC2)n1C.
What is the InChIKey of 2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine?
The InChIKey is UZRVXHAEEINCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9-5-4-6-11(8-7-9)15-12-13(17(18)19)14-10(2)16(12)3/h9,11,15H,4-8H2,1-3H3.
What are the key properties of 2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine?
2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine has a molecular weight of 266.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine is sourced from PubChem (CID 102809610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).