3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile

C17H15N3O5 — CID 14182577

IUPAC3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cccc([N+](=O)[O-])c2=O)C1O
InChIInChI=1S/C17H15N3O5/c1-17(2)15(21)14(11-8-10(9-18)5-6-13(11)25-17)19-7-3-4-12(16(19)22)20(23)24/h3-8,14-15,21H,1-2H3
InChIKeyXKKOPZUEEASIME-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.75
Rot. Bonds2

About 3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile

3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14182577) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID14182577
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cccc([N+](=O)[O-])c2=O)C1O
InChIInChI=1S/C17H15N3O5/c1-17(2)15(21)14(11-8-10(9-18)5-6-13(11)25-17)19-7-3-4-12(16(19)22)20(23)24/h3-8,14-15,21H,1-2H3
InChIKeyXKKOPZUEEASIME-UHFFFAOYSA-N
XLogP1.75
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122687
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14511072
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]indole-3-carboxylic acid
CID 10021528
3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
CID 139686488
[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
CID 22122800
3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile
CID 67698047
3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
CID 14857319
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 139667245

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile (CID 14182577) is 3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(n2cccc([N+](=O)[O-])c2=O)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is XKKOPZUEEASIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-17(2)15(21)14(11-8-10(9-18)5-6-13(11)25-17)19-7-3-4-12(16(19)22)20(23)24/h3-8,14-15,21H,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 341.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14182577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).