(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate

C13H8ClNO5S — CID 2602739

IUPAC(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C13H8ClNO5S/c14-8-3-4-10(15(18)19)9(6-8)13(17)20-7-11(16)12-2-1-5-21-12/h1-6H,7H2
InChIKeyUKQPMEIAZLRVRM-UHFFFAOYSA-N
MW325.73 g/mol
LogP3.35
Rot. Bonds5

About (2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate

(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate (PubChem CID 2602739) has the molecular formula C13H8ClNO5S and a molecular weight of 325.73 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
PubChem CID2602739
Molecular FormulaC13H8ClNO5S
Molecular Weight325.73 g/mol
Exact Mass324.98
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C13H8ClNO5S/c14-8-3-4-10(15(18)19)9(6-8)13(17)20-7-11(16)12-2-1-5-21-12/h1-6H,7H2
InChIKeyUKQPMEIAZLRVRM-UHFFFAOYSA-N
XLogP3.35
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 53.35
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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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate
CID 2590084
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46811996
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7852006
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-chloro-2-nitrobenzoate
CID 7365777
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
CID 7650960
(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate
CID 9390793
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate
CID 126188006

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate (CID 2602739) is (2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate is O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate?
The InChIKey is UKQPMEIAZLRVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO5S/c14-8-3-4-10(15(18)19)9(6-8)13(17)20-7-11(16)12-2-1-5-21-12/h1-6H,7H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate?
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate has a molecular weight of 325.73 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2602739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).