1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine

C17H16N2O5 — CID 126106659

IUPAC1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine
SMILESCCOc1cc2c(cc1/C=N/c1ccc([N+](=O)[O-])cc1C)OCO2
InChIInChI=1S/C17H16N2O5/c1-3-22-15-8-17-16(23-10-24-17)7-12(15)9-18-14-5-4-13(19(20)21)6-11(14)2/h4-9H,3,10H2,1-2H3/b18-9+
InChIKeyUJMMCWKKUVEXJM-GIJQJNRQSA-N
MW328.32 g/mol
LogP3.78
Rot. Bonds5

About 1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine

1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine (PubChem CID 126106659) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine
PubChem CID126106659
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine
SMILESCCOc1cc2c(cc1/C=N/c1ccc([N+](=O)[O-])cc1C)OCO2
InChIInChI=1S/C17H16N2O5/c1-3-22-15-8-17-16(23-10-24-17)7-12(15)9-18-14-5-4-13(19(20)21)6-11(14)2/h4-9H,3,10H2,1-2H3/b18-9+
InChIKeyUJMMCWKKUVEXJM-GIJQJNRQSA-N
XLogP3.78
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 3904507
N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
CID 126104489
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 126111414
N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126102016
N-(2,4-dimethylphenyl)-1-(6-methoxy-1,3-benzodioxol-5-yl)methanimine
CID 126104574
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate
CID 126101193
4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
CID 126106200
N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126110552
N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline
CID 126059475
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-naphthalen-2-ylmethanimine
CID 126111239
1-(2,3-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 4266923

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine?
The IUPAC name of 1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine (CID 126106659) is 1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine.
What is the SMILES notation for 1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine?
The canonical SMILES for 1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine is CCOc1cc2c(cc1/C=N/c1ccc([N+](=O)[O-])cc1C)OCO2.
What is the InChIKey of 1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine?
The InChIKey is UJMMCWKKUVEXJM-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-3-22-15-8-17-16(23-10-24-17)7-12(15)9-18-14-5-4-13(19(20)21)6-11(14)2/h4-9H,3,10H2,1-2H3/b18-9+.
What are the key properties of 1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine?
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine has a molecular weight of 328.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine is sourced from PubChem (CID 126106659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).