3-methyl-4-nitrothiophene-2-carbonyl chloride

C6H4ClNO3S — CID 22612497

IUPAC3-methyl-4-nitrothiophene-2-carbonyl chloride
SMILESCc1c([N+](=O)[O-])csc1C(=O)Cl
InChIInChI=1S/C6H4ClNO3S/c1-3-4(8(10)11)2-12-5(3)6(7)9/h2H,1H3
InChIKeyUKUBUZBZWWTJRJ-UHFFFAOYSA-N
MW205.62 g/mol
LogP2.34
Rot. Bonds2

About 3-methyl-4-nitrothiophene-2-carbonyl chloride

3-methyl-4-nitrothiophene-2-carbonyl chloride (PubChem CID 22612497) has the molecular formula C6H4ClNO3S and a molecular weight of 205.62 g/mol. Its IUPAC name is 3-methyl-4-nitrothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3-methyl-4-nitrothiophene-2-carbonyl chloride
PubChem CID22612497
Molecular FormulaC6H4ClNO3S
Molecular Weight205.62 g/mol
Exact Mass204.96
IUPAC Name3-methyl-4-nitrothiophene-2-carbonyl chloride
SMILESCc1c([N+](=O)[O-])csc1C(=O)Cl
InChIInChI=1S/C6H4ClNO3S/c1-3-4(8(10)11)2-12-5(3)6(7)9/h2H,1H3
InChIKeyUKUBUZBZWWTJRJ-UHFFFAOYSA-N
XLogP2.34
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.62
LogP ≤ 52.34
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 3-methyl-4-nitrothiophene-2-carbonyl chloride?
The IUPAC name of 3-methyl-4-nitrothiophene-2-carbonyl chloride (CID 22612497) is 3-methyl-4-nitrothiophene-2-carbonyl chloride.
What is the SMILES notation for 3-methyl-4-nitrothiophene-2-carbonyl chloride?
The canonical SMILES for 3-methyl-4-nitrothiophene-2-carbonyl chloride is Cc1c([N+](=O)[O-])csc1C(=O)Cl.
What is the InChIKey of 3-methyl-4-nitrothiophene-2-carbonyl chloride?
The InChIKey is UKUBUZBZWWTJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO3S/c1-3-4(8(10)11)2-12-5(3)6(7)9/h2H,1H3.
What are the key properties of 3-methyl-4-nitrothiophene-2-carbonyl chloride?
3-methyl-4-nitrothiophene-2-carbonyl chloride has a molecular weight of 205.62 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitrothiophene-2-carbonyl chloride is sourced from PubChem (CID 22612497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).