N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide

C15H19N3O5 — CID 32919661

IUPACN-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide
SMILESCC1CCC(N(C)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H19N3O5/c1-10-3-5-12(6-4-10)16(2)15(19)11-7-13(17(20)21)9-14(8-11)18(22)23/h7-10,12H,3-6H2,1-2H3
InChIKeyZUHGEYYPXNZYGU-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.15
Rot. Bonds4

About N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide

N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide (PubChem CID 32919661) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide
PubChem CID32919661
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC NameN-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide
SMILESCC1CCC(N(C)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H19N3O5/c1-10-3-5-12(6-4-10)16(2)15(19)11-7-13(17(20)21)9-14(8-11)18(22)23/h7-10,12H,3-6H2,1-2H3
InChIKeyZUHGEYYPXNZYGU-UHFFFAOYSA-N
XLogP3.15
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
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-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide?
The IUPAC name of N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide (CID 32919661) is N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide is CC1CCC(N(C)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide?
The InChIKey is ZUHGEYYPXNZYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-10-3-5-12(6-4-10)16(2)15(19)11-7-13(17(20)21)9-14(8-11)18(22)23/h7-10,12H,3-6H2,1-2H3.
What are the key properties of N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide?
N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide has a molecular weight of 321.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 32919661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).