[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone

C13H14Br2ClNO — CID 114018695

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1Br)N1CCC(CCCl)C1
InChIInChI=1S/C13H14Br2ClNO/c14-10-1-2-11(12(15)7-10)13(18)17-6-4-9(8-17)3-5-16/h1-2,7,9H,3-6,8H2
InChIKeySYGDQPXNLFYYTJ-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.30
Rot. Bonds3

About [3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone (PubChem CID 114018695) has the molecular formula C13H14Br2ClNO and a molecular weight of 395.52 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
PubChem CID114018695
Molecular FormulaC13H14Br2ClNO
Molecular Weight395.52 g/mol
Exact Mass392.91
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1Br)N1CCC(CCCl)C1
InChIInChI=1S/C13H14Br2ClNO/c14-10-1-2-11(12(15)7-10)13(18)17-6-4-9(8-17)3-5-16/h1-2,7,9H,3-6,8H2
InChIKeySYGDQPXNLFYYTJ-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
CID 107993644
(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
(2-bromo-5-fluorophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801371
[4-(aminomethyl)piperidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107939826
(5-bromo-2-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 113268886
(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114103994
(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone
CID 107941466
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 114801111
(3-bromothiophen-2-yl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801052
(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370584
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 114801108
[4-bromo-2-(trifluoromethyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103925368

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone (CID 114018695) is [3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone is O=C(c1ccc(Br)cc1Br)N1CCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone?
The InChIKey is SYGDQPXNLFYYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2ClNO/c14-10-1-2-11(12(15)7-10)13(18)17-6-4-9(8-17)3-5-16/h1-2,7,9H,3-6,8H2.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone has a molecular weight of 395.52 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone is sourced from PubChem (CID 114018695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).