4-nitrothiophene-2-carbonyl chloride

C5H2ClNO3S — CID 14092990

IUPAC4-nitrothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C5H2ClNO3S/c6-5(8)4-1-3(2-11-4)7(9)10/h1-2H
InChIKeyVJMMHJLOQNVXJW-UHFFFAOYSA-N
MW191.59 g/mol
LogP2.04
Rot. Bonds2

About 4-nitrothiophene-2-carbonyl chloride

4-nitrothiophene-2-carbonyl chloride (PubChem CID 14092990) has the molecular formula C5H2ClNO3S and a molecular weight of 191.59 g/mol. Its IUPAC name is 4-nitrothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name4-nitrothiophene-2-carbonyl chloride
PubChem CID14092990
Molecular FormulaC5H2ClNO3S
Molecular Weight191.59 g/mol
Exact Mass190.94
IUPAC Name4-nitrothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C5H2ClNO3S/c6-5(8)4-1-3(2-11-4)7(9)10/h1-2H
InChIKeyVJMMHJLOQNVXJW-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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Related Compounds

1-(5-Chloro-4-nitrothiophen-2-yl)ethan-1-one
CID 521105
5-Methyl-4-nitrothiophene-2-carbaldehyde
CID 12589304
2-Acetyl-4-nitrothiophene
CID 593702
4-Nitrothiophene-2-carbaldehyde
CID 818857
5-Nitrothiophene-2-carbonyl chloride
CID 12717207
1-(4-Nitro-2-thienyl)-1-propanone
CID 12813861
2,2,2-Trifluoro-1-(4-nitrothiophen-2-yl)ethanone
CID 126512916
1-(5-Chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone
CID 154135550
4-Nitrothiophene-2-carboxamide
CID 15783596
2-Methylthio-3-nitro-5-formylthiophene
CID 20213679
1-[5-(Methylsulfanyl)-4-nitrothiophen-2-yl]ethan-1-one
CID 20213684
3-Methyl-4-nitrothiophene-2-carbonyl chloride
CID 22612497

Frequently Asked Questions

What is the IUPAC name of 4-nitrothiophene-2-carbonyl chloride?
The IUPAC name of 4-nitrothiophene-2-carbonyl chloride (CID 14092990) is 4-nitrothiophene-2-carbonyl chloride.
What is the SMILES notation for 4-nitrothiophene-2-carbonyl chloride?
The canonical SMILES for 4-nitrothiophene-2-carbonyl chloride is O=C(Cl)c1cc([N+](=O)[O-])cs1.
What is the InChIKey of 4-nitrothiophene-2-carbonyl chloride?
The InChIKey is VJMMHJLOQNVXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClNO3S/c6-5(8)4-1-3(2-11-4)7(9)10/h1-2H.
What are the key properties of 4-nitrothiophene-2-carbonyl chloride?
4-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 4-nitrothiophene-2-carbonyl chloride is sourced from PubChem (CID 14092990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).