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

C17H14N2O2 — CID 3036546

IUPAC2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
SMILESCC1(C)C=C(c2cccc[n+]2[O-])c2cc(C#N)ccc2O1
InChIInChI=1S/C17H14N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-10H,1-2H3
InChIKeyPQVILGHAVGQHRP-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.79
Rot. Bonds1

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

2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile (PubChem CID 3036546) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
PubChem CID3036546
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
SMILESCC1(C)C=C(c2cccc[n+]2[O-])c2cc(C#N)ccc2O1
InChIInChI=1S/C17H14N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-10H,1-2H3
InChIKeyPQVILGHAVGQHRP-UHFFFAOYSA-N
XLogP2.79
TPSA59.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile?
The IUPAC name of 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile (CID 3036546) is 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile?
The canonical SMILES for 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile is CC1(C)C=C(c2cccc[n+]2[O-])c2cc(C#N)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile?
The InChIKey is PQVILGHAVGQHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-10H,1-2H3.
What are the key properties of 2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile?
2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.79, 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-(1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile is sourced from PubChem (CID 3036546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).