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

C16H14N2O6 — CID 3321185

IUPACN-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCOc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC
InChIInChI=1S/C16H14N2O6/c1-21-13-4-3-11(6-14(13)22-2)17-8-10-5-15-16(24-9-23-15)7-12(10)18(19)20/h3-8H,9H2,1-2H3/b17-8+
InChIKeyCRGKGOGKUFSKIM-CAOOACKPSA-N
MW330.30 g/mol
LogP3.09
Rot. Bonds5

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

N-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 3321185) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID3321185
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC NameN-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESCOc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC
InChIInChI=1S/C16H14N2O6/c1-21-13-4-3-11(6-14(13)22-2)17-8-10-5-15-16(24-9-23-15)7-12(10)18(19)20/h3-8H,9H2,1-2H3/b17-8+
InChIKeyCRGKGOGKUFSKIM-CAOOACKPSA-N
XLogP3.09
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 3321185) is N-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is COc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is CRGKGOGKUFSKIM-CAOOACKPSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-21-13-4-3-11(6-14(13)22-2)17-8-10-5-15-16(24-9-23-15)7-12(10)18(19)20/h3-8H,9H2,1-2H3/b17-8+.
What are the key properties of N-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 330.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 3321185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).