2-(4-nitrothiophen-2-yl)ethyl carbonochloridate

C7H6ClNO4S — CID 57053690

IUPAC2-(4-nitrothiophen-2-yl)ethyl carbonochloridate
SMILESO=C(Cl)OCCc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C7H6ClNO4S/c8-7(10)13-2-1-6-3-5(4-14-6)9(11)12/h3-4H,1-2H2
InChIKeyWHXHACSMAOPHLK-UHFFFAOYSA-N
MW235.65 g/mol
LogP2.57
Rot. Bonds4

About 2-(4-nitrothiophen-2-yl)ethyl carbonochloridate

2-(4-nitrothiophen-2-yl)ethyl carbonochloridate (PubChem CID 57053690) has the molecular formula C7H6ClNO4S and a molecular weight of 235.65 g/mol. Its IUPAC name is 2-(4-nitrothiophen-2-yl)ethyl carbonochloridate.

Molecular Properties

Compound Name2-(4-nitrothiophen-2-yl)ethyl carbonochloridate
PubChem CID57053690
Molecular FormulaC7H6ClNO4S
Molecular Weight235.65 g/mol
Exact Mass234.97
IUPAC Name2-(4-nitrothiophen-2-yl)ethyl carbonochloridate
SMILESO=C(Cl)OCCc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C7H6ClNO4S/c8-7(10)13-2-1-6-3-5(4-14-6)9(11)12/h3-4H,1-2H2
InChIKeyWHXHACSMAOPHLK-UHFFFAOYSA-N
XLogP2.57
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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-nitrothiophen-2-yl)acetic acid
CID 82405574
2-thiophen-2-ylethyl 2,3-dichloro-5-nitrobenzoate
CID 107167083
2-(5-nitrothiophen-2-yl)ethyl acetate
CID 59544213
ethane;2-(5-nitrothiophen-2-yl)ethyl acetate
CID 143802104
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
CID 2748936
(4-nitroanilino) carbonochloridate
CID 123545253
dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10473193
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654
2-(3,5-dinitrophenyl)acetyl chloride
CID 21455466
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrothiophen-2-yl)ethyl carbonochloridate?
The IUPAC name of 2-(4-nitrothiophen-2-yl)ethyl carbonochloridate (CID 57053690) is 2-(4-nitrothiophen-2-yl)ethyl carbonochloridate.
What is the SMILES notation for 2-(4-nitrothiophen-2-yl)ethyl carbonochloridate?
The canonical SMILES for 2-(4-nitrothiophen-2-yl)ethyl carbonochloridate is O=C(Cl)OCCc1cc([N+](=O)[O-])cs1.
What is the InChIKey of 2-(4-nitrothiophen-2-yl)ethyl carbonochloridate?
The InChIKey is WHXHACSMAOPHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4S/c8-7(10)13-2-1-6-3-5(4-14-6)9(11)12/h3-4H,1-2H2.
What are the key properties of 2-(4-nitrothiophen-2-yl)ethyl carbonochloridate?
2-(4-nitrothiophen-2-yl)ethyl carbonochloridate has a molecular weight of 235.65 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrothiophen-2-yl)ethyl carbonochloridate is sourced from PubChem (CID 57053690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).