oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium

C11H11N3O+2 — CID 102418365

IUPACoxo-phenyl-(pyridin-1-ium-3-ylamino)azanium
SMILESO=[N+](Nc1ccc[nH+]c1)c1ccccc1
InChIInChI=1S/C11H10N3O/c15-14(11-6-2-1-3-7-11)13-10-5-4-8-12-9-10/h1-9H,(H,13,15)/q+1/p+1
InChIKeyPFBKBMACDKQAFX-UHFFFAOYSA-O
MW201.23 g/mol
LogP1.94
Rot. Bonds3

About oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium

oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium (PubChem CID 102418365) has the molecular formula C11H11N3O+2 and a molecular weight of 201.23 g/mol. Its IUPAC name is oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium.

Molecular Properties

Compound Nameoxo-phenyl-(pyridin-1-ium-3-ylamino)azanium
PubChem CID102418365
Molecular FormulaC11H11N3O+2
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Nameoxo-phenyl-(pyridin-1-ium-3-ylamino)azanium
SMILESO=[N+](Nc1ccc[nH+]c1)c1ccccc1
InChIInChI=1S/C11H10N3O/c15-14(11-6-2-1-3-7-11)13-10-5-4-8-12-9-10/h1-9H,(H,13,15)/q+1/p+1
InChIKeyPFBKBMACDKQAFX-UHFFFAOYSA-O
XLogP1.94
TPSA46.25 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

anilino-oxo-pyridin-1-ium-4-ylazanium
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(4-bromoanilino)-(4-bromophenyl)-oxoazanium
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anilino-(2-methoxyphenyl)-oxoazanium
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azane;nitrobenzene
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azanium nitrobenzene
CID 22989049
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CID 174446919
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calcium nitrobenzene
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2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline
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1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate
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N-(pyridin-1-ium-3-ylmethyl)methanesulfonamide chloride
CID 20787066

Frequently Asked Questions

What is the IUPAC name of oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium?
The IUPAC name of oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium (CID 102418365) is oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium.
What is the SMILES notation for oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium?
The canonical SMILES for oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium is O=[N+](Nc1ccc[nH+]c1)c1ccccc1.
What is the InChIKey of oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium?
The InChIKey is PFBKBMACDKQAFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N3O/c15-14(11-6-2-1-3-7-11)13-10-5-4-8-12-9-10/h1-9H,(H,13,15)/q+1/p+1.
What are the key properties of oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium?
oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium has a molecular weight of 201.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-phenyl-(pyridin-1-ium-3-ylamino)azanium is sourced from PubChem (CID 102418365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).