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

C13H13BrClN3O2 — CID 103195185

IUPAC1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2C(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C13H13BrClN3O2/c14-7-4-9(11(15)16-5-7)13(20)18-3-1-2-8-10(18)6-17-12(8)19/h4-5,8,10H,1-3,6H2,(H,17,19)
InChIKeyWCJQKJAFEOGQNR-UHFFFAOYSA-N
MW358.62 g/mol
LogP1.85
Rot. Bonds1

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

1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103195185) has the molecular formula C13H13BrClN3O2 and a molecular weight of 358.62 g/mol. Its IUPAC name is 1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103195185
Molecular FormulaC13H13BrClN3O2
Molecular Weight358.62 g/mol
Exact Mass356.99
IUPAC Name1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2C(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C13H13BrClN3O2/c14-7-4-9(11(15)16-5-7)13(20)18-3-1-2-8-10(18)6-17-12(8)19/h4-5,8,10H,1-3,6H2,(H,17,19)
InChIKeyWCJQKJAFEOGQNR-UHFFFAOYSA-N
XLogP1.85
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone
CID 94334915
1-(2,6-dichloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103354357
(4aR,7aS)-1-(4-bromo-2-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684134
1-(2-bromo-5-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280797
1-(5-chloro-2-iodobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274744
1-(4-amino-2-chlorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194185
1-(2-bromo-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274766
1-(2-chloro-6-methylpyridine-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195179
4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one
CID 63601394
(4aR,7aS)-1-[5-chloro-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100697348
1-(2H-triazole-4-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197695
1-(5-amino-2-fluorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194198

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103195185) is 1-(5-bromo-2-chloropyridine-3-carbonyl)-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-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NCC2C1CCCN2C(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of 1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is WCJQKJAFEOGQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O2/c14-7-4-9(11(15)16-5-7)13(20)18-3-1-2-8-10(18)6-17-12(8)19/h4-5,8,10H,1-3,6H2,(H,17,19).
What are the key properties of 1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 358.62 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chloropyridine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103195185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).