5-nitrothiophene-2-carbonyl chloride

C5H2ClNO3S — CID 12717207

IUPAC5-nitrothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C5H2ClNO3S/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H
InChIKeyBYEANWQDRDXPPA-UHFFFAOYSA-N
MW191.59 g/mol
LogP2.04
Rot. Bonds2

About 5-nitrothiophene-2-carbonyl chloride

5-nitrothiophene-2-carbonyl chloride (PubChem CID 12717207) has the molecular formula C5H2ClNO3S and a molecular weight of 191.59 g/mol. Its IUPAC name is 5-nitrothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-nitrothiophene-2-carbonyl chloride
PubChem CID12717207
Molecular FormulaC5H2ClNO3S
Molecular Weight191.59 g/mol
Exact Mass190.94
IUPAC Name5-nitrothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C5H2ClNO3S/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H
InChIKeyBYEANWQDRDXPPA-UHFFFAOYSA-N
XLogP2.04
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.59
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-nitrothiophene-2-carbonyl chloride?
The IUPAC name of 5-nitrothiophene-2-carbonyl chloride (CID 12717207) is 5-nitrothiophene-2-carbonyl chloride.
What is the SMILES notation for 5-nitrothiophene-2-carbonyl chloride?
The canonical SMILES for 5-nitrothiophene-2-carbonyl chloride is O=C(Cl)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 5-nitrothiophene-2-carbonyl chloride?
The InChIKey is BYEANWQDRDXPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClNO3S/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H.
What are the key properties of 5-nitrothiophene-2-carbonyl chloride?
5-nitrothiophene-2-carbonyl chloride has a molecular weight of 191.59 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrothiophene-2-carbonyl chloride is sourced from PubChem (CID 12717207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).