benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate

C15H12N2O3 — CID 71061742

IUPACbenzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ccc2c[n+]([O-])ccc21
InChIInChI=1S/C15H12N2O3/c18-15(20-11-12-4-2-1-3-5-12)17-9-6-13-10-16(19)8-7-14(13)17/h1-10H,11H2
InChIKeyGQQQTGDIAAOEBK-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.46
Rot. Bonds2

About benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate

benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate (PubChem CID 71061742) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
PubChem CID71061742
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Namebenzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ccc2c[n+]([O-])ccc21
InChIInChI=1S/C15H12N2O3/c18-15(20-11-12-4-2-1-3-5-12)17-9-6-13-10-16(19)8-7-14(13)17/h1-10H,11H2
InChIKeyGQQQTGDIAAOEBK-UHFFFAOYSA-N
XLogP2.46
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzyl 4-(difluoromethyl)indole-1-carboxylate
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tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 11092042
benzyl 2-(bromomethyl)pyrrole-1-carboxylate
CID 19421238
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CID 89372597
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
benzyl 2-propylimidazole-1-carboxylate
CID 67949202
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-ethylimidazole-1-carboxylate
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benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964

Frequently Asked Questions

What is the IUPAC name of benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The IUPAC name of benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate (CID 71061742) is benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate.
What is the SMILES notation for benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The canonical SMILES for benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate is O=C(OCc1ccccc1)n1ccc2c[n+]([O-])ccc21.
What is the InChIKey of benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The InChIKey is GQQQTGDIAAOEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-15(20-11-12-4-2-1-3-5-12)17-9-6-13-10-16(19)8-7-14(13)17/h1-10H,11H2.
What are the key properties of benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate is sourced from PubChem (CID 71061742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).