(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone

C9H9Cl2NOS — CID 80641309

IUPAC(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone
SMILESO=C(c1sccc1Cl)N1CCC(Cl)C1
InChIInChI=1S/C9H9Cl2NOS/c10-6-1-3-12(5-6)9(13)8-7(11)2-4-14-8/h2,4,6H,1,3,5H2
InChIKeyVJJOPYXNQVDHFX-UHFFFAOYSA-N
MW250.15 g/mol
LogP2.85
Rot. Bonds1

About (3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone

(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone (PubChem CID 80641309) has the molecular formula C9H9Cl2NOS and a molecular weight of 250.15 g/mol. Its IUPAC name is (3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone
PubChem CID80641309
Molecular FormulaC9H9Cl2NOS
Molecular Weight250.15 g/mol
Exact Mass248.98
IUPAC Name(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone
SMILESO=C(c1sccc1Cl)N1CCC(Cl)C1
InChIInChI=1S/C9H9Cl2NOS/c10-6-1-3-12(5-6)9(13)8-7(11)2-4-14-8/h2,4,6H,1,3,5H2
InChIKeyVJJOPYXNQVDHFX-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-methylpiperidin-1-yl)-(3-chlorothiophen-2-yl)methanone
CID 114683220
(3-chlorothiophen-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300132
[3-(chloromethyl)pyrrolidin-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 80641541
(3-chlorothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671123
(3-chlorothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 80640844
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chlorothiophen-2-yl)methanone
CID 80641786
(3-chloropiperidin-1-yl)-(3-ethylthiophen-2-yl)methanone
CID 79974966
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbonitrile
CID 80644121
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
CID 80642246
(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone
CID 124749226
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbothioamide
CID 80644397
[2-(1-aminoethyl)morpholin-4-yl]-(3-chlorothiophen-2-yl)methanone
CID 115315137

Frequently Asked Questions

What is the IUPAC name of (3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone?
The IUPAC name of (3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone (CID 80641309) is (3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone.
What is the SMILES notation for (3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone?
The canonical SMILES for (3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone is O=C(c1sccc1Cl)N1CCC(Cl)C1.
What is the InChIKey of (3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone?
The InChIKey is VJJOPYXNQVDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NOS/c10-6-1-3-12(5-6)9(13)8-7(11)2-4-14-8/h2,4,6H,1,3,5H2.
What are the key properties of (3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone?
(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone has a molecular weight of 250.15 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 80641309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).