N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C15H12N2O4 — CID 700609

IUPACN-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCc1cccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C15H12N2O4/c1-10-3-2-4-12(5-10)16-8-11-6-14-15(21-9-20-14)7-13(11)17(18)19/h2-8H,9H2,1H3/b16-8+
InChIKeySBYSTNNUEIHPTH-LZYBPNLTSA-N
MW284.27 g/mol
LogP3.38
Rot. Bonds3

About N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 700609) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID700609
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC NameN-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCc1cccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C15H12N2O4/c1-10-3-2-4-12(5-10)16-8-11-6-14-15(21-9-20-14)7-13(11)17(18)19/h2-8H,9H2,1H3/b16-8+
InChIKeySBYSTNNUEIHPTH-LZYBPNLTSA-N
XLogP3.38
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.38
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-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 700609) is N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is Cc1cccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1.
What is the InChIKey of N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is SBYSTNNUEIHPTH-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10-3-2-4-12(5-10)16-8-11-6-14-15(21-9-20-14)7-13(11)17(18)19/h2-8H,9H2,1H3/b16-8+.
What are the key properties of N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 284.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 700609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).