2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide

C15H19N3O5 — CID 87475786

IUPAC2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide
SMILESCC1CCCC(c2c(C(N)=O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C1C
InChIInChI=1S/C15H19N3O5/c1-8-4-3-5-11(9(8)2)14-12(15(16)19)6-10(17(20)21)7-13(14)18(22)23/h6-9,11H,3-5H2,1-2H3,(H2,16,19)
InChIKeyHTHLBFUPBAJFSJ-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.14
Rot. Bonds4

About 2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide

2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide (PubChem CID 87475786) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide
PubChem CID87475786
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide
SMILESCC1CCCC(c2c(C(N)=O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C1C
InChIInChI=1S/C15H19N3O5/c1-8-4-3-5-11(9(8)2)14-12(15(16)19)6-10(17(20)21)7-13(14)18(22)23/h6-9,11H,3-5H2,1-2H3,(H2,16,19)
InChIKeyHTHLBFUPBAJFSJ-UHFFFAOYSA-N
XLogP3.14
TPSA129.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.14
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-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide?
The IUPAC name of 2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide (CID 87475786) is 2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide is CC1CCCC(c2c(C(N)=O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C1C.
What is the InChIKey of 2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide?
The InChIKey is HTHLBFUPBAJFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-8-4-3-5-11(9(8)2)14-12(15(16)19)6-10(17(20)21)7-13(14)18(22)23/h6-9,11H,3-5H2,1-2H3,(H2,16,19).
What are the key properties of 2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide?
2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide has a molecular weight of 321.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 87475786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).