(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H15BrClNO2 — CID 112627491

IUPAC(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C13H15BrClNO2/c1-8(17)9-4-5-16(7-9)13(18)11-3-2-10(14)6-12(11)15/h2-3,6,8-9,17H,4-5,7H2,1H3
InChIKeyIAUWFNRQRSGNJZ-UHFFFAOYSA-N
MW332.63 g/mol
LogP2.95
Rot. Bonds2

About (4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 112627491) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID112627491
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Name(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C13H15BrClNO2/c1-8(17)9-4-5-16(7-9)13(18)11-3-2-10(14)6-12(11)15/h2-3,6,8-9,17H,4-5,7H2,1H3
InChIKeyIAUWFNRQRSGNJZ-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034178
(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023690
(2-bromo-5-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022948
(4-bromo-2-chlorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679899
(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034172
(4-chloro-6-methyl-3-pyridinyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112624918
(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627419
(4-amino-2-chlorophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119821044
(4-chloro-1-hydroxynaphthalen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023322
(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023450
1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one
CID 114499747

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 112627491) is (4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2ccc(Br)cc2Cl)C1.
What is the InChIKey of (4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is IAUWFNRQRSGNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c1-8(17)9-4-5-16(7-9)13(18)11-3-2-10(14)6-12(11)15/h2-3,6,8-9,17H,4-5,7H2,1H3.
What are the key properties of (4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 332.63 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112627491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).