N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C16H14N2O4 — CID 691627

IUPACN-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1
InChIInChI=1S/C16H14N2O4/c1-10-3-4-13(11(2)5-10)17-8-12-6-15-16(22-9-21-15)7-14(12)18(19)20/h3-8H,9H2,1-2H3/b17-8+
InChIKeyOZFHCCRPOFYAIT-CAOOACKPSA-N
MW298.30 g/mol
LogP3.69
Rot. Bonds3

About N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 691627) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID691627
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC NameN-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1
InChIInChI=1S/C16H14N2O4/c1-10-3-4-13(11(2)5-10)17-8-12-6-15-16(22-9-21-15)7-14(12)18(19)20/h3-8H,9H2,1-2H3/b17-8+
InChIKeyOZFHCCRPOFYAIT-CAOOACKPSA-N
XLogP3.69
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 691627) is N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is Cc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is OZFHCCRPOFYAIT-CAOOACKPSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-10-3-4-13(11(2)5-10)17-8-12-6-15-16(22-9-21-15)7-14(12)18(19)20/h3-8H,9H2,1-2H3/b17-8+.
What are the key properties of N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 298.30 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 691627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).