(3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone

C9H9Br2NOS — CID 80677244

IUPAC(3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone
SMILESO=C(c1sccc1Br)N1CCC(Br)C1
InChIInChI=1S/C9H9Br2NOS/c10-6-1-3-12(5-6)9(13)8-7(11)2-4-14-8/h2,4,6H,1,3,5H2
InChIKeyFUFFBXZIASBQRW-UHFFFAOYSA-N
MW339.05 g/mol
LogP3.12
Rot. Bonds1

About (3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone

(3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone (PubChem CID 80677244) has the molecular formula C9H9Br2NOS and a molecular weight of 339.05 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone
PubChem CID80677244
Molecular FormulaC9H9Br2NOS
Molecular Weight339.05 g/mol
Exact Mass336.88
IUPAC Name(3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone
SMILESO=C(c1sccc1Br)N1CCC(Br)C1
InChIInChI=1S/C9H9Br2NOS/c10-6-1-3-12(5-6)9(13)8-7(11)2-4-14-8/h2,4,6H,1,3,5H2
InChIKeyFUFFBXZIASBQRW-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 53.12
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

(3-bromothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62613244
1-(3-bromothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63804287
(3-bromothiophen-2-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871811
(3-bromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 55211850
(3-bromothiophen-2-yl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801052
(3-bromothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562122
(3-bromothiophen-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 47039165
1-(3-bromothiophene-2-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038674
(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839081
(3-bromothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115970006
(3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone
CID 130616054
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride
CID 119519075

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone (CID 80677244) is (3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone is O=C(c1sccc1Br)N1CCC(Br)C1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone?
The InChIKey is FUFFBXZIASBQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NOS/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-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone?
(3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone has a molecular weight of 339.05 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone is sourced from PubChem (CID 80677244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).