5-nitro-1-benzothiophene-2-carbonyl chloride

C9H4ClNO3S — CID 2794619

IUPAC5-nitro-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C9H4ClNO3S/c10-9(12)8-4-5-3-6(11(13)14)1-2-7(5)15-8/h1-4H
InChIKeyKOJDFXDLYGKDEK-UHFFFAOYSA-N
MW241.66 g/mol
LogP3.19
Rot. Bonds2

About 5-nitro-1-benzothiophene-2-carbonyl chloride

5-nitro-1-benzothiophene-2-carbonyl chloride (PubChem CID 2794619) has the molecular formula C9H4ClNO3S and a molecular weight of 241.66 g/mol. Its IUPAC name is 5-nitro-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-nitro-1-benzothiophene-2-carbonyl chloride
PubChem CID2794619
Molecular FormulaC9H4ClNO3S
Molecular Weight241.66 g/mol
Exact Mass240.96
IUPAC Name5-nitro-1-benzothiophene-2-carbonyl chloride
SMILESO=C(Cl)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C9H4ClNO3S/c10-9(12)8-4-5-3-6(11(13)14)1-2-7(5)15-8/h1-4H
InChIKeyKOJDFXDLYGKDEK-UHFFFAOYSA-N
XLogP3.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.66
LogP ≤ 53.19
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

CID 131866422
CID 131866422
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 87235092
5-amino-1-benzothiophene-2-carbonyl chloride
CID 18523489
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46574604
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120658742
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 9489435

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 5-nitro-1-benzothiophene-2-carbonyl chloride (CID 2794619) is 5-nitro-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 5-nitro-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 5-nitro-1-benzothiophene-2-carbonyl chloride is O=C(Cl)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-1-benzothiophene-2-carbonyl chloride?
The InChIKey is KOJDFXDLYGKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClNO3S/c10-9(12)8-4-5-3-6(11(13)14)1-2-7(5)15-8/h1-4H.
What are the key properties of 5-nitro-1-benzothiophene-2-carbonyl chloride?
5-nitro-1-benzothiophene-2-carbonyl chloride has a molecular weight of 241.66 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 2794619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).