(4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

C15H18BrClN2O — CID 66209682

IUPAC(4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H18BrClN2O/c1-2-14-12-7-18-6-9(12)8-19(14)15(20)11-4-3-10(16)5-13(11)17/h3-5,9,12,14,18H,2,6-8H2,1H3
InChIKeyLIZMFIDLBIUMCJ-UHFFFAOYSA-N
MW357.68 g/mol
LogP3.17
Rot. Bonds2

About (4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

(4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 66209682) has the molecular formula C15H18BrClN2O and a molecular weight of 357.68 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID66209682
Molecular FormulaC15H18BrClN2O
Molecular Weight357.68 g/mol
Exact Mass356.03
IUPAC Name(4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H18BrClN2O/c1-2-14-12-7-18-6-9(12)8-19(14)15(20)11-4-3-10(16)5-13(11)17/h3-5,9,12,14,18H,2,6-8H2,1H3
InChIKeyLIZMFIDLBIUMCJ-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 66209682) is (4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is CCC1C2CNCC2CN1C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is LIZMFIDLBIUMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2O/c1-2-14-12-7-18-6-9(12)8-19(14)15(20)11-4-3-10(16)5-13(11)17/h3-5,9,12,14,18H,2,6-8H2,1H3.
What are the key properties of (4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
(4-bromo-2-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 357.68 g/mol, XLogP of 3.17, 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)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 66209682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).