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

C15H12N2O4 — CID 826835

IUPACN-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCc1ccccc1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C15H12N2O4/c1-10-4-2-3-5-12(10)16-8-11-6-14-15(21-9-20-14)7-13(11)17(18)19/h2-8H,9H2,1H3/b16-8+
InChIKeyWMOPNEZYBJROQC-LZYBPNLTSA-N
MW284.27 g/mol
LogP3.38
Rot. Bonds3

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

N-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 826835) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID826835
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC NameN-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCc1ccccc1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C15H12N2O4/c1-10-4-2-3-5-12(10)16-8-11-6-14-15(21-9-20-14)7-13(11)17(18)19/h2-8H,9H2,1H3/b16-8+
InChIKeyWMOPNEZYBJROQC-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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Related Compounds

2-[(E)-(1,3-benzodioxol-5-ylimino)methyl]-4-nitrophenol
CID 916037
4-methyl-3-nitro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 1827300
1-Ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 2173537
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
1-[(6-Nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine
CID 791323
N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 691620
1-Methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 791321
N-Piperonylidene-P-anisidine
CID 278300
2-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
CID 707914
2,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 693760
N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]benzenesulfonohydrazide
CID 5411761
4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 5450736

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 826835) is N-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is Cc1ccccc1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is WMOPNEZYBJROQC-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10-4-2-3-5-12(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-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(2-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-(2-methylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 826835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).