N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide

C17H15N3O5 — CID 691428

IUPACN-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C17H15N3O5/c1-11(21)19(2)14-5-3-13(4-6-14)18-9-12-7-16-17(25-10-24-16)8-15(12)20(22)23/h3-9H,10H2,1-2H3/b18-9+
InChIKeyQMHAIKJIWGKRHF-GIJQJNRQSA-N
MW341.32 g/mol
LogP3.06
Rot. Bonds4

About N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide

N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide (PubChem CID 691428) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide
PubChem CID691428
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC NameN-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C17H15N3O5/c1-11(21)19(2)14-5-3-13(4-6-14)18-9-12-7-16-17(25-10-24-16)8-15(12)20(22)23/h3-9H,10H2,1-2H3/b18-9+
InChIKeyQMHAIKJIWGKRHF-GIJQJNRQSA-N
XLogP3.06
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide?
The IUPAC name of N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide (CID 691428) is N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide.
What is the SMILES notation for N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide?
The canonical SMILES for N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide is CC(=O)N(C)c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide?
The InChIKey is QMHAIKJIWGKRHF-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-11(21)19(2)14-5-3-13(4-6-14)18-9-12-7-16-17(25-10-24-16)8-15(12)20(22)23/h3-9H,10H2,1-2H3/b18-9+.
What are the key properties of N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide?
N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide has a molecular weight of 341.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenyl]acetamide is sourced from PubChem (CID 691428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).