1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine

C17H17N3O6 — CID 92658334

IUPAC1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
SMILESCOc1ccc(CN/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC
InChIInChI=1S/C17H17N3O6/c1-23-14-4-3-11(5-15(14)24-2)8-18-19-9-12-6-16-17(26-10-25-16)7-13(12)20(21)22/h3-7,9,18H,8,10H2,1-2H3/b19-9-
InChIKeySMKZMPKOXUMSDX-OCKHKDLRSA-N
MW359.34 g/mol
LogP2.46
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine

1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine (PubChem CID 92658334) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
PubChem CID92658334
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
SMILESCOc1ccc(CN/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC
InChIInChI=1S/C17H17N3O6/c1-23-14-4-3-11(5-15(14)24-2)8-18-19-9-12-6-16-17(26-10-25-16)7-13(12)20(21)22/h3-7,9,18H,8,10H2,1-2H3/b19-9-
InChIKeySMKZMPKOXUMSDX-OCKHKDLRSA-N
XLogP2.46
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-dimethoxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
CID 133169018
1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
CID 29147903
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine
CID 2848654
1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 133168939
N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline
CID 126059475
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 92658226
3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 9069299
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483449
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine (CID 92658334) is 1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine is COc1ccc(CN/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine?
The InChIKey is SMKZMPKOXUMSDX-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-23-14-4-3-11(5-15(14)24-2)8-18-19-9-12-6-16-17(26-10-25-16)7-13(12)20(21)22/h3-7,9,18H,8,10H2,1-2H3/b19-9-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine?
1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine has a molecular weight of 359.34 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine is sourced from PubChem (CID 92658334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).