1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine

C14H10N6O — CID 135511368

IUPAC1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine
SMILESNc1nc2ccc(-c3ccnc4[nH]ccc34)cc2[n+]([O-])n1
InChIInChI=1S/C14H10N6O/c15-14-18-11-2-1-8(7-12(11)20(21)19-14)9-3-5-16-13-10(9)4-6-17-13/h1-7H,(H,16,17)(H2,15,18,19)
InChIKeyUNZMTLJYHRMEDR-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.39
Rot. Bonds1

About 1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine

1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 135511368) has the molecular formula C14H10N6O and a molecular weight of 278.28 g/mol. Its IUPAC name is 1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

Compound Name1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID135511368
Molecular FormulaC14H10N6O
Molecular Weight278.28 g/mol
Exact Mass278.09
IUPAC Name1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine
SMILESNc1nc2ccc(-c3ccnc4[nH]ccc34)cc2[n+]([O-])n1
InChIInChI=1S/C14H10N6O/c15-14-18-11-2-1-8(7-12(11)20(21)19-14)9-3-5-16-13-10(9)4-6-17-13/h1-7H,(H,16,17)(H2,15,18,19)
InChIKeyUNZMTLJYHRMEDR-UHFFFAOYSA-N
XLogP1.39
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine?
The IUPAC name of 1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine (CID 135511368) is 1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine.
What is the SMILES notation for 1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine?
The canonical SMILES for 1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine is Nc1nc2ccc(-c3ccnc4[nH]ccc34)cc2[n+]([O-])n1.
What is the InChIKey of 1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine?
The InChIKey is UNZMTLJYHRMEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O/c15-14-18-11-2-1-8(7-12(11)20(21)19-14)9-3-5-16-13-10(9)4-6-17-13/h1-7H,(H,16,17)(H2,15,18,19).
What are the key properties of 1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine?
1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 278.28 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 135511368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).