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

C18H17N3O6 — CID 1216073

IUPAC2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCc1cccc(OCC(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1C
InChIInChI=1S/C18H17N3O6/c1-11-4-3-5-15(12(11)2)25-9-18(22)20-19-8-13-6-16-17(27-10-26-16)7-14(13)21(23)24/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyKCSXYQOJVRSYBA-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.47
Rot. Bonds6

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

2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 1216073) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID1216073
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCc1cccc(OCC(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1C
InChIInChI=1S/C18H17N3O6/c1-11-4-3-5-15(12(11)2)25-9-18(22)20-19-8-13-6-16-17(27-10-26-16)7-14(13)21(23)24/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyKCSXYQOJVRSYBA-UHFFFAOYSA-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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Related Compounds

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
2-(2,3-dimethylphenoxy)-N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)acetohydrazide
CID 5453775
N'~1~,N'~7~-bis[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]heptanedihydrazide
CID 9658158
3-(3,4-dihydroxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]propionamide
CID 56642883
N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]-2-phenoxyacetohydrazide
CID 6877204
2-(2,6-dimethylphenoxy)-N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]acetohydrazide
CID 6893136
Acetic acid, (p-((3-methyl-5-oxo-2-pyrazolin-4-ylidene)methyl)phenoxy)-, (4,5-dimethoxy-2-nitrobenzylidene)hydrazide
CID 9588476
N'-(4-(Benzyloxy)-3-methoxybenzylidene)-2-(4-nitrophenoxy)acetohydrazide
CID 9665542
morpholin-4-amine;N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanamide
CID 9568483
4-{(1E)-2-[2-(2,3,6-trimethylphenoxy)acetylamino]-2-azavinyl}-2-methoxy-3-nitr ophenyl acetate
CID 9593102
2-(4-Methoxyphenoxy)-N'-[(E)-(6-nitro-2H-1,3-benzodioxol-5-YL)methylidene]acetohydrazide
CID 9611185
N-[(1E)-2-(4-hydroxy-3-methoxy-2-nitrophenyl)-1-azavinyl]-2-(2,3,6-trimethylph enoxy)acetamide
CID 135531700

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 1216073) is 2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is Cc1cccc(OCC(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is KCSXYQOJVRSYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-11-4-3-5-15(12(11)2)25-9-18(22)20-19-8-13-6-16-17(27-10-26-16)7-14(13)21(23)24/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(2,3-dimethylphenoxy)-N-[(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-(2,3-dimethylphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 1216073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).