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

C15H22BrN3O — CID 66210250

IUPAC(4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1cc(Br)cn1CC
InChIInChI=1S/C15H22BrN3O/c1-3-13-12-7-17-6-10(12)8-19(13)15(20)14-5-11(16)9-18(14)4-2/h5,9-10,12-13,17H,3-4,6-8H2,1-2H3
InChIKeyTZZANLWHSQSILU-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.34
Rot. Bonds3

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

(4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 66210250) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID66210250
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name(4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1cc(Br)cn1CC
InChIInChI=1S/C15H22BrN3O/c1-3-13-12-7-17-6-10(12)8-19(13)15(20)14-5-11(16)9-18(14)4-2/h5,9-10,12-13,17H,3-4,6-8H2,1-2H3
InChIKeyTZZANLWHSQSILU-UHFFFAOYSA-N
XLogP2.34
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 66210250) is (4-bromo-1-ethylpyrrol-2-yl)-(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-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is CCC1C2CNCC2CN1C(=O)c1cc(Br)cn1CC.
What is the InChIKey of (4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is TZZANLWHSQSILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-3-13-12-7-17-6-10(12)8-19(13)15(20)14-5-11(16)9-18(14)4-2/h5,9-10,12-13,17H,3-4,6-8H2,1-2H3.
What are the key properties of (4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
(4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 340.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrrol-2-yl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 66210250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).