(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone

C13H15BrClNO2 — CID 114103994

IUPAC(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)c(O)c1)N1CCC(CCCl)C1
InChIInChI=1S/C13H15BrClNO2/c14-11-2-1-10(7-12(11)17)13(18)16-6-4-9(8-16)3-5-15/h1-2,7,9,17H,3-6,8H2
InChIKeyKQKAFOCFIIVVQG-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.25
Rot. Bonds3

About (4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone

(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone (PubChem CID 114103994) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is (4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
PubChem CID114103994
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Name(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)c(O)c1)N1CCC(CCCl)C1
InChIInChI=1S/C13H15BrClNO2/c14-11-2-1-10(7-12(11)17)13(18)16-6-4-9(8-16)3-5-15/h1-2,7,9,17H,3-6,8H2
InChIKeyKQKAFOCFIIVVQG-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729109
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
(2-bromo-5-fluorophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801371
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 114018695
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
[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
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
(3-hydroxy-4-methoxyphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 112696542
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone (CID 114103994) is (4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Br)c(O)c1)N1CCC(CCCl)C1.
What is the InChIKey of (4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KQKAFOCFIIVVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c14-11-2-1-10(7-12(11)17)13(18)16-6-4-9(8-16)3-5-15/h1-2,7,9,17H,3-6,8H2.
What are the key properties of (4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone has a molecular weight of 332.63 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114103994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).