10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile

C19H12N3O+ — CID 139737461

IUPAC10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile
SMILESN#Cc1c2ccccc2c(O[n+]2ccncc2)c2ccccc12
InChIInChI=1S/C19H12N3O/c20-13-18-14-5-1-3-7-16(14)19(17-8-4-2-6-15(17)18)23-22-11-9-21-10-12-22/h1-12H/q+1
InChIKeyYWIMQWHYCCZDCG-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.39
Rot. Bonds2

About 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile

10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile (PubChem CID 139737461) has the molecular formula C19H12N3O+ and a molecular weight of 298.33 g/mol. Its IUPAC name is 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile.

Molecular Properties

Compound Name10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile
PubChem CID139737461
Molecular FormulaC19H12N3O+
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC Name10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile
SMILESN#Cc1c2ccccc2c(O[n+]2ccncc2)c2ccccc12
InChIInChI=1S/C19H12N3O/c20-13-18-14-5-1-3-7-16(14)19(17-8-4-2-6-15(17)18)23-22-11-9-21-10-12-22/h1-12H/q+1
InChIKeyYWIMQWHYCCZDCG-UHFFFAOYSA-N
XLogP3.39
TPSA49.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile?
The IUPAC name of 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile (CID 139737461) is 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile.
What is the SMILES notation for 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile?
The canonical SMILES for 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile is N#Cc1c2ccccc2c(O[n+]2ccncc2)c2ccccc12.
What is the InChIKey of 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile?
The InChIKey is YWIMQWHYCCZDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N3O/c20-13-18-14-5-1-3-7-16(14)19(17-8-4-2-6-15(17)18)23-22-11-9-21-10-12-22/h1-12H/q+1.
What are the key properties of 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile?
10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile has a molecular weight of 298.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pyrazin-1-ium-1-yloxyanthracene-9-carbonitrile is sourced from PubChem (CID 139737461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).