[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate

C13H7Cl2NO5S — CID 7852006

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C13H7Cl2NO5S/c14-7-1-2-8(9(5-7)16(19)20)13(18)21-6-10(17)11-3-4-12(15)22-11/h1-5H,6H2
InChIKeyWVCHVMRTFWDBBY-UHFFFAOYSA-N
MW360.17 g/mol
LogP4.00
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 7852006) has the molecular formula C13H7Cl2NO5S and a molecular weight of 360.17 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID7852006
Molecular FormulaC13H7Cl2NO5S
Molecular Weight360.17 g/mol
Exact Mass358.94
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C13H7Cl2NO5S/c14-7-1-2-8(9(5-7)16(19)20)13(18)21-6-10(17)11-3-4-12(15)22-11/h1-5H,6H2
InChIKeyWVCHVMRTFWDBBY-UHFFFAOYSA-N
XLogP4.00
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 54.00
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-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 31982134
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2680087
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781704
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2637744
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4192753
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2114987
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
CID 2602739
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7506640
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 7852006) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is WVCHVMRTFWDBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO5S/c14-7-1-2-8(9(5-7)16(19)20)13(18)21-6-10(17)11-3-4-12(15)22-11/h1-5H,6H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 360.17 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 7852006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).