(4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

C13H18BrN3O — CID 66242940

IUPAC(4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1(C)C2CNCC2CN1C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H18BrN3O/c1-13(2)10-6-15-4-8(10)7-17(13)12(18)11-3-9(14)5-16-11/h3,5,8,10,15-16H,4,6-7H2,1-2H3
InChIKeyPVVDWGXWXPBYHW-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.85
Rot. Bonds1

About (4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

(4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 66242940) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID66242940
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCC1(C)C2CNCC2CN1C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H18BrN3O/c1-13(2)10-6-15-4-8(10)7-17(13)12(18)11-3-9(14)5-16-11/h3,5,8,10,15-16H,4,6-7H2,1-2H3
InChIKeyPVVDWGXWXPBYHW-UHFFFAOYSA-N
XLogP1.85
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of (4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 66242940) is (4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for (4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for (4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is CC1(C)C2CNCC2CN1C(=O)c1cc(Br)c[nH]1.
What is the InChIKey of (4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is PVVDWGXWXPBYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-13(2)10-6-15-4-8(10)7-17(13)12(18)11-3-9(14)5-16-11/h3,5,8,10,15-16H,4,6-7H2,1-2H3.
What are the key properties of (4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone?
(4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 312.21 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 66242940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).