[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone

C12H14Br2ClNOS — CID 107965902

IUPAC[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESO=C(c1cc(Br)sc1Br)N1CCCC1CCCCl
InChIInChI=1S/C12H14Br2ClNOS/c13-10-7-9(11(14)18-10)12(17)16-6-2-4-8(16)3-1-5-15/h7-8H,1-6H2
InChIKeyKLDCDEYYPAHIBT-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.90
Rot. Bonds4

About [2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone

[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone (PubChem CID 107965902) has the molecular formula C12H14Br2ClNOS and a molecular weight of 415.58 g/mol. Its IUPAC name is [2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
PubChem CID107965902
Molecular FormulaC12H14Br2ClNOS
Molecular Weight415.58 g/mol
Exact Mass412.89
IUPAC Name[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESO=C(c1cc(Br)sc1Br)N1CCCC1CCCCl
InChIInChI=1S/C12H14Br2ClNOS/c13-10-7-9(11(14)18-10)12(17)16-6-2-4-8(16)3-1-5-15/h7-8H,1-6H2
InChIKeyKLDCDEYYPAHIBT-UHFFFAOYSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.90
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

[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021795
(2,5-dibromothiophen-3-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956215
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 107949088
[2-(3-chloropropyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299551
(5-chloro-2-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 82891047
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 65100163
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 63396449
[2-(3-chloropropyl)pyrrolidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66472291
[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922712
[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 63396194
(5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63395892
(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107949313

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The IUPAC name of [2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone (CID 107965902) is [2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone.
What is the SMILES notation for [2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The canonical SMILES for [2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone is O=C(c1cc(Br)sc1Br)N1CCCC1CCCCl.
What is the InChIKey of [2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The InChIKey is KLDCDEYYPAHIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClNOS/c13-10-7-9(11(14)18-10)12(17)16-6-2-4-8(16)3-1-5-15/h7-8H,1-6H2.
What are the key properties of [2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone has a molecular weight of 415.58 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone is sourced from PubChem (CID 107965902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).