(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H13BrClNO2 — CID 62370584

IUPAC(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCC(CO)C1
InChIInChI=1S/C12H13BrClNO2/c13-9-1-2-11(14)10(5-9)12(17)15-4-3-8(6-15)7-16/h1-2,5,8,16H,3-4,6-7H2
InChIKeyGVEHEVJACPWVMO-UHFFFAOYSA-N
MW318.60 g/mol
LogP2.56
Rot. Bonds2

About (5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 62370584) has the molecular formula C12H13BrClNO2 and a molecular weight of 318.60 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID62370584
Molecular FormulaC12H13BrClNO2
Molecular Weight318.60 g/mol
Exact Mass316.98
IUPAC Name(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1Cl)N1CCC(CO)C1
InChIInChI=1S/C12H13BrClNO2/c13-9-1-2-11(14)10(5-9)12(17)15-4-3-8(6-15)7-16/h1-2,5,8,16H,3-4,6-7H2
InChIKeyGVEHEVJACPWVMO-UHFFFAOYSA-N
XLogP2.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 113268886
(5-bromo-2-chlorophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677503
(3-aminopiperidin-1-yl)-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 119380739
(2,4-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348194
(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638411
(5-bromo-2-chlorophenyl)-(4-bromopiperidin-1-yl)methanone
CID 80662663
(2,4-dichloro-5-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371519
(5-bromo-2-chlorophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 95271389
(4-amino-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110476221
(5-bromo-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217216
(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 62370584) is (5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Br)ccc1Cl)N1CCC(CO)C1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GVEHEVJACPWVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO2/c13-9-1-2-11(14)10(5-9)12(17)15-4-3-8(6-15)7-16/h1-2,5,8,16H,3-4,6-7H2.
What are the key properties of (5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 318.60 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62370584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).