3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

C15H10BrN5O — CID 91546114

IUPAC3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESO=C1Nc2ncc(Br)cc2C1C=Nc1nc2ccccc2[nH]1
InChIInChI=1S/C15H10BrN5O/c16-8-5-9-10(14(22)21-13(9)17-6-8)7-18-15-19-11-3-1-2-4-12(11)20-15/h1-7,10H,(H,19,20)(H,17,21,22)
InChIKeyYKDIZEYPNUDAQG-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.16
Rot. Bonds2

About 3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (PubChem CID 91546114) has the molecular formula C15H10BrN5O and a molecular weight of 356.18 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
PubChem CID91546114
Molecular FormulaC15H10BrN5O
Molecular Weight356.18 g/mol
Exact Mass355.01
IUPAC Name3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESO=C1Nc2ncc(Br)cc2C1C=Nc1nc2ccccc2[nH]1
InChIInChI=1S/C15H10BrN5O/c16-8-5-9-10(14(22)21-13(9)17-6-8)7-18-15-19-11-3-1-2-4-12(11)20-15/h1-7,10H,(H,19,20)(H,17,21,22)
InChIKeyYKDIZEYPNUDAQG-UHFFFAOYSA-N
XLogP3.16
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (CID 91546114) is 3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is O=C1Nc2ncc(Br)cc2C1C=Nc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The InChIKey is YKDIZEYPNUDAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN5O/c16-8-5-9-10(14(22)21-13(9)17-6-8)7-18-15-19-11-3-1-2-4-12(11)20-15/h1-7,10H,(H,19,20)(H,17,21,22).
What are the key properties of 3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one has a molecular weight of 356.18 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yliminomethyl)-5-bromo-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 91546114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).