2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide

C13H8ClN3O4S — CID 3914234

IUPAC2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide
SMILESN#Cc1ccsc1NC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H8ClN3O4S/c14-10-5-9(17(19)20)1-2-11(10)21-7-12(18)16-13-8(6-15)3-4-22-13/h1-5H,7H2,(H,16,18)
InChIKeyJEEKFPGFCQPSNV-UHFFFAOYSA-N
MW337.74 g/mol
LogP3.20
Rot. Bonds5

About 2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide

2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide (PubChem CID 3914234) has the molecular formula C13H8ClN3O4S and a molecular weight of 337.74 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide
PubChem CID3914234
Molecular FormulaC13H8ClN3O4S
Molecular Weight337.74 g/mol
Exact Mass336.99
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide
SMILESN#Cc1ccsc1NC(=O)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H8ClN3O4S/c14-10-5-9(17(19)20)1-2-11(10)21-7-12(18)16-13-8(6-15)3-4-22-13/h1-5H,7H2,(H,16,18)
InChIKeyJEEKFPGFCQPSNV-UHFFFAOYSA-N
XLogP3.20
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide (CID 3914234) is 2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide is N#Cc1ccsc1NC(=O)COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide?
The InChIKey is JEEKFPGFCQPSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O4S/c14-10-5-9(17(19)20)1-2-11(10)21-7-12(18)16-13-8(6-15)3-4-22-13/h1-5H,7H2,(H,16,18).
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide?
2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide has a molecular weight of 337.74 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-(3-cyanothiophen-2-yl)acetamide is sourced from PubChem (CID 3914234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).