(4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate

C15H13NO5S — CID 2370754

IUPAC(4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5S/c17-13(14-2-1-9-22-14)7-8-15(18)21-10-11-3-5-12(6-4-11)16(19)20/h1-6,9H,7-8,10H2
InChIKeyCTZNWWQKDYNHEX-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.36
Rot. Bonds7

About (4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate

(4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2370754) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2370754
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name(4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13NO5S/c17-13(14-2-1-9-22-14)7-8-15(18)21-10-11-3-5-12(6-4-11)16(19)20/h1-6,9H,7-8,10H2
InChIKeyCTZNWWQKDYNHEX-UHFFFAOYSA-N
XLogP3.36
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
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 (4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of (4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate (CID 2370754) is (4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate is O=C(CCC(=O)c1cccs1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is CTZNWWQKDYNHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c17-13(14-2-1-9-22-14)7-8-15(18)21-10-11-3-5-12(6-4-11)16(19)20/h1-6,9H,7-8,10H2.
What are the key properties of (4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
(4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 319.34 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2370754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).