2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide

C11H13N3O5S — CID 1274510

IUPAC2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCC1(CC(=O)NN=Cc2ccc([N+](=O)[O-])s2)OCCO1
InChIInChI=1S/C11H13N3O5S/c1-11(18-4-5-19-11)6-9(15)13-12-7-8-2-3-10(20-8)14(16)17/h2-3,7H,4-6H2,1H3,(H,13,15)
InChIKeyUPSVQMKQFNJLLA-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.26
Rot. Bonds5

About 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 1274510) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID1274510
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCC1(CC(=O)NN=Cc2ccc([N+](=O)[O-])s2)OCCO1
InChIInChI=1S/C11H13N3O5S/c1-11(18-4-5-19-11)6-9(15)13-12-7-8-2-3-10(20-8)14(16)17/h2-3,7H,4-6H2,1H3,(H,13,15)
InChIKeyUPSVQMKQFNJLLA-UHFFFAOYSA-N
XLogP1.26
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.26
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

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5392256
2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 3369130
2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5390870
N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4023751
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 16760968
2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6868155
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 21370418
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5438506
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide (CID 1274510) is 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide is CC1(CC(=O)NN=Cc2ccc([N+](=O)[O-])s2)OCCO1.
What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is UPSVQMKQFNJLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-11(18-4-5-19-11)6-9(15)13-12-7-8-2-3-10(20-8)14(16)17/h2-3,7H,4-6H2,1H3,(H,13,15).
What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 299.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 1274510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).