N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine

C15H20N2O4 — CID 64762015

IUPACN-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine
SMILESCC1CCC(Nc2cc3c(cc2[N+](=O)[O-])OCO3)C(C)C1
InChIInChI=1S/C15H20N2O4/c1-9-3-4-11(10(2)5-9)16-12-6-14-15(21-8-20-14)7-13(12)17(18)19/h6-7,9-11,16H,3-5,8H2,1-2H3
InChIKeyOMOCLVKZHMKZCE-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.56
Rot. Bonds3

About N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine

N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine (PubChem CID 64762015) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine
PubChem CID64762015
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC NameN-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine
SMILESCC1CCC(Nc2cc3c(cc2[N+](=O)[O-])OCO3)C(C)C1
InChIInChI=1S/C15H20N2O4/c1-9-3-4-11(10(2)5-9)16-12-6-14-15(21-8-20-14)7-13(12)17(18)19/h6-7,9-11,16H,3-5,8H2,1-2H3
InChIKeyOMOCLVKZHMKZCE-UHFFFAOYSA-N
XLogP3.56
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine?
The IUPAC name of N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine (CID 64762015) is N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine is CC1CCC(Nc2cc3c(cc2[N+](=O)[O-])OCO3)C(C)C1.
What is the InChIKey of N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine?
The InChIKey is OMOCLVKZHMKZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-3-4-11(10(2)5-9)16-12-6-14-15(21-8-20-14)7-13(12)17(18)19/h6-7,9-11,16H,3-5,8H2,1-2H3.
What are the key properties of N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine?
N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine has a molecular weight of 292.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 64762015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).