1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C14H17BrN2O2 — CID 103196814

IUPAC1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2c1cc(Br)ccc1CO
InChIInChI=1S/C14H17BrN2O2/c15-10-4-3-9(8-18)12(6-10)17-5-1-2-11-13(17)7-16-14(11)19/h3-4,6,11,13,18H,1-2,5,7-8H2,(H,16,19)
InChIKeyMPZFIJVWXFLYJW-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.66
Rot. Bonds2

About 1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103196814) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103196814
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2c1cc(Br)ccc1CO
InChIInChI=1S/C14H17BrN2O2/c15-10-4-3-9(8-18)12(6-10)17-5-1-2-11-13(17)7-16-14(11)19/h3-4,6,11,13,18H,1-2,5,7-8H2,(H,16,19)
InChIKeyMPZFIJVWXFLYJW-UHFFFAOYSA-N
XLogP1.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-bromophenyl]methanol
CID 43628365
1-[4-(hydroxymethyl)-2-methylphenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196791
4-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzoic acid
CID 103196554
5-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196045
(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684134
4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194545
3-amino-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194435
1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196849
4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194519
1-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196803
(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100684320
2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 107276822

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103196814) is 1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NCC2C1CCCN2c1cc(Br)ccc1CO.
What is the InChIKey of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MPZFIJVWXFLYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-10-4-3-9(8-18)12(6-10)17-5-1-2-11-13(17)7-16-14(11)19/h3-4,6,11,13,18H,1-2,5,7-8H2,(H,16,19).
What are the key properties of 1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 325.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(hydroxymethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103196814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).