2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile

C18H16N2O2 — CID 54394870

IUPAC2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
SMILESCc1cc[n+]([O-])c(C2=CC(C)(C)Oc3ccc(C#N)cc32)c1
InChIInChI=1S/C18H16N2O2/c1-12-6-7-20(21)16(8-12)15-10-18(2,3)22-17-5-4-13(11-19)9-14(15)17/h4-10H,1-3H3
InChIKeyVJFKERVNQSGERR-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.10
Rot. Bonds1

About 2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile

2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile (PubChem CID 54394870) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
PubChem CID54394870
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
SMILESCc1cc[n+]([O-])c(C2=CC(C)(C)Oc3ccc(C#N)cc32)c1
InChIInChI=1S/C18H16N2O2/c1-12-6-7-20(21)16(8-12)15-10-18(2,3)22-17-5-4-13(11-19)9-14(15)17/h4-10H,1-3H3
InChIKeyVJFKERVNQSGERR-UHFFFAOYSA-N
XLogP3.10
TPSA59.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.10
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

2,2-dimethyl-4-pyridin-4-ylchromene-6-carbonitrile
CID 15681331
4-(5-amino-2-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 19895584
4-(5-hydroxy-2-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 19895642
methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate
CID 143762353
6-cyano-N-ethyl-2,2-dimethylchromene-4-carboxamide
CID 19939965
2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine
CID 88512223
4-(3,5-dichloro-4-oxo-1-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 14511115
2,2,4,6-tetramethylchromene
CID 22447422
4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile
CID 15748996
4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile
CID 14511116
4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 139649527
2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile
CID 14517982

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile?
The IUPAC name of 2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile (CID 54394870) is 2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile?
The canonical SMILES for 2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile is Cc1cc[n+]([O-])c(C2=CC(C)(C)Oc3ccc(C#N)cc32)c1.
What is the InChIKey of 2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile?
The InChIKey is VJFKERVNQSGERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-12-6-7-20(21)16(8-12)15-10-18(2,3)22-17-5-4-13(11-19)9-14(15)17/h4-10H,1-3H3.
What are the key properties of 2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile?
2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile has a molecular weight of 292.34 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile is sourced from PubChem (CID 54394870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).