1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one

C15H19BrN2O — CID 84605575

IUPAC1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one
SMILESCC1(C)C(=O)N(c2cccc(Br)c2)C2CCCNC21
InChIInChI=1S/C15H19BrN2O/c1-15(2)13-12(7-4-8-17-13)18(14(15)19)11-6-3-5-10(16)9-11/h3,5-6,9,12-13,17H,4,7-8H2,1-2H3
InChIKeyQNXYPVHPAWQYSE-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.94
Rot. Bonds1

About 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one

1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one (PubChem CID 84605575) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one
PubChem CID84605575
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one
SMILESCC1(C)C(=O)N(c2cccc(Br)c2)C2CCCNC21
InChIInChI=1S/C15H19BrN2O/c1-15(2)13-12(7-4-8-17-13)18(14(15)19)11-6-3-5-10(16)9-11/h3,5-6,9,12-13,17H,4,7-8H2,1-2H3
InChIKeyQNXYPVHPAWQYSE-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one (CID 84605575) is 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one is CC1(C)C(=O)N(c2cccc(Br)c2)C2CCCNC21.
What is the InChIKey of 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one?
The InChIKey is QNXYPVHPAWQYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-15(2)13-12(7-4-8-17-13)18(14(15)19)11-6-3-5-10(16)9-11/h3,5-6,9,12-13,17H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one?
1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one has a molecular weight of 323.23 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 84605575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).