2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide

C13H10N4O6S — CID 3369130

IUPAC2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NN=Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H10N4O6S/c18-12(8-23-10-3-1-9(2-4-10)16(19)20)15-14-7-11-5-6-13(24-11)17(21)22/h1-7H,8H2,(H,15,18)
InChIKeyPMWBBBVZPAAQKE-UHFFFAOYSA-N
MW350.31 g/mol
LogP2.09
Rot. Bonds7

About 2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide

2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 3369130) has the molecular formula C13H10N4O6S and a molecular weight of 350.31 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID3369130
Molecular FormulaC13H10N4O6S
Molecular Weight350.31 g/mol
Exact Mass350.03
IUPAC Name2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NN=Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H10N4O6S/c18-12(8-23-10-3-1-9(2-4-10)16(19)20)15-14-7-11-5-6-13(24-11)17(21)22/h1-7H,8H2,(H,15,18)
InChIKeyPMWBBBVZPAAQKE-UHFFFAOYSA-N
XLogP2.09
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 52.09
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

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-(4-nitrophenoxy)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5428360
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
2-naphthalen-1-yloxy-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5187762
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5438506
2-(4-nitrophenoxy)-N-(propylideneamino)acetamide
CID 4617733
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6002004
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 1245876
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5457850
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 909373
N-[(E)-naphthalen-2-ylmethylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6896409

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide (CID 3369130) is 2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)NN=Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is PMWBBBVZPAAQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O6S/c18-12(8-23-10-3-1-9(2-4-10)16(19)20)15-14-7-11-5-6-13(24-11)17(21)22/h1-7H,8H2,(H,15,18).
What are the key properties of 2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 350.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 3369130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).