5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate

C19H12N4O — CID 15196712

IUPAC5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate
SMILESN#Cc1c(N)c(-[n+]2ccccc2)c([O-])c(C#N)c1-c1ccccc1
InChIInChI=1S/C19H12N4O/c20-11-14-16(13-7-3-1-4-8-13)15(12-21)19(24)18(17(14)22)23-9-5-2-6-10-23/h1-10H,22H2
InChIKeyVSFADADCCPYLCQ-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.03
Rot. Bonds2

About 5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate

5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate (PubChem CID 15196712) has the molecular formula C19H12N4O and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate.

Molecular Properties

Compound Name5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate
PubChem CID15196712
Molecular FormulaC19H12N4O
Molecular Weight312.33 g/mol
Exact Mass312.10
IUPAC Name5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate
SMILESN#Cc1c(N)c(-[n+]2ccccc2)c([O-])c(C#N)c1-c1ccccc1
InChIInChI=1S/C19H12N4O/c20-11-14-16(13-7-3-1-4-8-13)15(12-21)19(24)18(17(14)22)23-9-5-2-6-10-23/h1-10H,22H2
InChIKeyVSFADADCCPYLCQ-UHFFFAOYSA-N
XLogP2.03
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile
CID 10836634
1-(10-phenylanthracen-9-yl)pyridin-1-ium-4-carbonitrile
CID 71344266
2-amino-4-fluoro-3-phenylnaphthalene-1-carbonitrile
CID 5297673
2-amino-1-[4-(2-amino-3,5-dicyano-6-oxo-4-phenyl-1-pyridinyl)phenyl]-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
CID 139225060
4,6-diamino-3-phenylpyridine-2,5-dicarbonitrile
CID 91973425
4-amino-2,6-dimethyl-5-phenylpyridine-3-carbonitrile
CID 69458683
2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
CID 172519636
2-amino-4,5-diphenyl-1H-pyrrole-3-carbonitrile
CID 102016835
2,4,6-triphenylbenzene-1,3,5-triamine
CID 22926582
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
CID 672397
2,3-diamino-6-phenylbenzonitrile
CID 59218657
6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile
CID 132544332

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate?
The IUPAC name of 5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate (CID 15196712) is 5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate.
What is the SMILES notation for 5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate?
The canonical SMILES for 5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate is N#Cc1c(N)c(-[n+]2ccccc2)c([O-])c(C#N)c1-c1ccccc1.
What is the InChIKey of 5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate?
The InChIKey is VSFADADCCPYLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O/c20-11-14-16(13-7-3-1-4-8-13)15(12-21)19(24)18(17(14)22)23-9-5-2-6-10-23/h1-10H,22H2.
What are the key properties of 5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate?
5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate has a molecular weight of 312.33 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-dicyano-3-phenyl-6-pyridin-1-ium-1-ylphenolate is sourced from PubChem (CID 15196712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).