2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C14H14BrN3O2 — CID 71521833

IUPAC2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1cnc(CBr)cc1-c1cc2c([nH]1)CCNC2=O
InChIInChI=1S/C14H14BrN3O2/c1-20-13-7-17-8(6-15)4-9(13)12-5-10-11(18-12)2-3-16-14(10)19/h4-5,7,18H,2-3,6H2,1H3,(H,16,19)
InChIKeyYZJNFACQOVAHFQ-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.27
Rot. Bonds3

About 2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 71521833) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID71521833
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1cnc(CBr)cc1-c1cc2c([nH]1)CCNC2=O
InChIInChI=1S/C14H14BrN3O2/c1-20-13-7-17-8(6-15)4-9(13)12-5-10-11(18-12)2-3-16-14(10)19/h4-5,7,18H,2-3,6H2,1H3,(H,16,19)
InChIKeyYZJNFACQOVAHFQ-UHFFFAOYSA-N
XLogP2.27
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 71521833) is 2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1cnc(CBr)cc1-c1cc2c([nH]1)CCNC2=O.
What is the InChIKey of 2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is YZJNFACQOVAHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-20-13-7-17-8(6-15)4-9(13)12-5-10-11(18-12)2-3-16-14(10)19/h4-5,7,18H,2-3,6H2,1H3,(H,16,19).
What are the key properties of 2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 336.19 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-5-methoxy-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 71521833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).