(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile

C17H16N2O3 — CID 15038913

IUPAC(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](c2cccc[n+]2[O-])[C@H]1O
InChIInChI=1S/C17H16N2O3/c1-17(2)16(20)15(13-5-3-4-8-19(13)21)12-9-11(10-18)6-7-14(12)22-17/h3-9,15-16,20H,1-2H3/t15-,16-/m1/s1
InChIKeyYLQHLGXBLFLRRG-HZPDHXFCSA-N
MW296.33 g/mol
LogP1.86
Rot. Bonds1

About (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile

(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 15038913) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID15038913
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](c2cccc[n+]2[O-])[C@H]1O
InChIInChI=1S/C17H16N2O3/c1-17(2)16(20)15(13-5-3-4-8-19(13)21)12-9-11(10-18)6-7-14(12)22-17/h3-9,15-16,20H,1-2H3/t15-,16-/m1/s1
InChIKeyYLQHLGXBLFLRRG-HZPDHXFCSA-N
XLogP1.86
TPSA80.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile (CID 15038913) is (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@H](c2cccc[n+]2[O-])[C@H]1O.
What is the InChIKey of (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is YLQHLGXBLFLRRG-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-17(2)16(20)15(13-5-3-4-8-19(13)21)12-9-11(10-18)6-7-14(12)22-17/h3-9,15-16,20H,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile?
(3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 15038913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).