1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile

C18H15N3O — CID 46703597

IUPAC1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile
SMILESN#Cc1c2ccccc2[n+]([O-])n1CC/C=C\c1ccccc1
InChIInChI=1S/C18H15N3O/c19-14-18-16-11-4-5-12-17(16)21(22)20(18)13-7-6-10-15-8-2-1-3-9-15/h1-6,8-12H,7,13H2/b10-6-
InChIKeyXKXBQAAXMRFNBJ-POHAHGRESA-N
MW289.34 g/mol
LogP3.25
Rot. Bonds4

About 1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile

1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile (PubChem CID 46703597) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile.

Molecular Properties

Compound Name1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile
PubChem CID46703597
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile
SMILESN#Cc1c2ccccc2[n+]([O-])n1CC/C=C\c1ccccc1
InChIInChI=1S/C18H15N3O/c19-14-18-16-11-4-5-12-17(16)21(22)20(18)13-7-6-10-15-8-2-1-3-9-15/h1-6,8-12H,7,13H2/b10-6-
InChIKeyXKXBQAAXMRFNBJ-POHAHGRESA-N
XLogP3.25
TPSA55.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile?
The IUPAC name of 1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile (CID 46703597) is 1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile.
What is the SMILES notation for 1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile?
The canonical SMILES for 1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile is N#Cc1c2ccccc2[n+]([O-])n1CC/C=C\c1ccccc1.
What is the InChIKey of 1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile?
The InChIKey is XKXBQAAXMRFNBJ-POHAHGRESA-N. The full InChI is InChI=1S/C18H15N3O/c19-14-18-16-11-4-5-12-17(16)21(22)20(18)13-7-6-10-15-8-2-1-3-9-15/h1-6,8-12H,7,13H2/b10-6-.
What are the key properties of 1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile?
1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile has a molecular weight of 289.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-[(Z)-4-phenylbut-3-enyl]indazol-1-ium-3-carbonitrile is sourced from PubChem (CID 46703597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).