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

C16H14N2O4 — CID 693760

IUPACN-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCc1ccc(C)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C16H14N2O4/c1-10-3-4-11(2)13(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+
InChIKeyRWAGFGBMJGYDPF-CAOOACKPSA-N
MW298.30 g/mol
LogP3.69
Rot. Bonds3

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

N-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 693760) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID693760
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC NameN-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCc1ccc(C)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C16H14N2O4/c1-10-3-4-11(2)13(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+
InChIKeyRWAGFGBMJGYDPF-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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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
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 691620
N-Piperonylidene-P-anisidine
CID 278300
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
4-[({6-nitro-1,3-benzodioxol-5-yl}methylene)amino]-3-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazole
CID 9564716
2-[({6-Nitro-1,3-benzodioxol-5-yl}methylene)amino]-4,5-dimethylphenol
CID 689797
N-{4-[({6-nitro-1,3-benzodioxol-5-yl}methylene)amino]phenyl}-N-methylacetamide
CID 691428
(1,3-Benzodioxol-5-ylmethyl)(4,5-dimethoxy-2-nitrobenzyl)amine
CID 871513
2-methyl-3-nitro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 1827301

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 693760) is N-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is Cc1ccc(C)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is RWAGFGBMJGYDPF-CAOOACKPSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-10-3-4-11(2)13(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-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(2,5-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-(2,5-dimethylphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 693760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).