2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C18H17N3O6 — CID 6893136

IUPAC2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCc1cccc(C)c1OCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H17N3O6/c1-11-4-3-5-12(2)18(11)25-9-17(22)20-19-8-13-6-15-16(27-10-26-15)7-14(13)21(23)24/h3-8H,9-10H2,1-2H3,(H,20,22)/b19-8+
InChIKeyWDHALLBDPGWXSU-UFWORHAWSA-N
MW371.35 g/mol
LogP2.47
Rot. Bonds6

About 2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 6893136) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID6893136
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCc1cccc(C)c1OCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H17N3O6/c1-11-4-3-5-12(2)18(11)25-9-17(22)20-19-8-13-6-15-16(27-10-26-15)7-14(13)21(23)24/h3-8H,9-10H2,1-2H3,(H,20,22)/b19-8+
InChIKeyWDHALLBDPGWXSU-UFWORHAWSA-N
XLogP2.47
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 6893136) is 2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is Cc1cccc(C)c1OCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is WDHALLBDPGWXSU-UFWORHAWSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-11-4-3-5-12(2)18(11)25-9-17(22)20-19-8-13-6-15-16(27-10-26-15)7-14(13)21(23)24/h3-8H,9-10H2,1-2H3,(H,20,22)/b19-8+.
What are the key properties of 2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 371.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 6893136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).