2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one

C13H7ClN2O2 — CID 44817927

IUPAC2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one
SMILESO=C1C(c2ccc(Cl)cc2)=[N+]([O-])c2cccnc21
InChIInChI=1S/C13H7ClN2O2/c14-9-5-3-8(4-6-9)12-13(17)11-10(16(12)18)2-1-7-15-11/h1-7H
InChIKeyTVEDDWDCIBBRSX-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.56
Rot. Bonds1

About 2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one

2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one (PubChem CID 44817927) has the molecular formula C13H7ClN2O2 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one
PubChem CID44817927
Molecular FormulaC13H7ClN2O2
Molecular Weight258.66 g/mol
Exact Mass258.02
IUPAC Name2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one
SMILESO=C1C(c2ccc(Cl)cc2)=[N+]([O-])c2cccnc21
InChIInChI=1S/C13H7ClN2O2/c14-9-5-3-8(4-6-9)12-13(17)11-10(16(12)18)2-1-7-15-11/h1-7H
InChIKeyTVEDDWDCIBBRSX-UHFFFAOYSA-N
XLogP2.56
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one (CID 44817927) is 2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one is O=C1C(c2ccc(Cl)cc2)=[N+]([O-])c2cccnc21.
What is the InChIKey of 2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one?
The InChIKey is TVEDDWDCIBBRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O2/c14-9-5-3-8(4-6-9)12-13(17)11-10(16(12)18)2-1-7-15-11/h1-7H.
What are the key properties of 2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one?
2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one has a molecular weight of 258.66 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-oxidopyrrolo[3,2-b]pyridin-1-ium-3-one is sourced from PubChem (CID 44817927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).