4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C17H16N2O3 — CID 54006279

IUPAC4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)CC(c2ccc(O)c[n+]2[O-])c2cc(C#N)ccc2O1
InChIInChI=1S/C17H16N2O3/c1-17(2)8-14(15-5-4-12(20)10-19(15)21)13-7-11(9-18)3-6-16(13)22-17/h3-7,10,14,20H,8H2,1-2H3
InChIKeyKPCDBAMCVAKMBL-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.59
Rot. Bonds1

About 4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 54006279) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID54006279
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)CC(c2ccc(O)c[n+]2[O-])c2cc(C#N)ccc2O1
InChIInChI=1S/C17H16N2O3/c1-17(2)8-14(15-5-4-12(20)10-19(15)21)13-7-11(9-18)3-6-16(13)22-17/h3-7,10,14,20H,8H2,1-2H3
InChIKeyKPCDBAMCVAKMBL-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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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Related Compounds

2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium
CID 22156936
N-[(4S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 144805024
N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide
CID 21257146
4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile
CID 15056480
3-oxobutyl N-[(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 139716553
(4R)-2,2-dimethyl-3,4-dihydrochromene-4,6-diol
CID 162926407
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 87928408
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 54006279) is 4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)CC(c2ccc(O)c[n+]2[O-])c2cc(C#N)ccc2O1.
What is the InChIKey of 4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is KPCDBAMCVAKMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-17(2)8-14(15-5-4-12(20)10-19(15)21)13-7-11(9-18)3-6-16(13)22-17/h3-7,10,14,20H,8H2,1-2H3.
What are the key properties of 4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 54006279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).