3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile

C17H15N3O5 — CID 139686488

IUPAC3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2c(cc(C#N)cc2[N+](=O)[O-])C(n2ccc(=O)cc2)C1O
InChIInChI=1S/C17H15N3O5/c1-17(2)16(22)14(19-5-3-11(21)4-6-19)12-7-10(9-18)8-13(20(23)24)15(12)25-17/h3-8,14,16,22H,1-2H3
InChIKeyFBIIHPZHUFYGRM-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.75
Rot. Bonds2

About 3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile

3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 139686488) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID139686488
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2c(cc(C#N)cc2[N+](=O)[O-])C(n2ccc(=O)cc2)C1O
InChIInChI=1S/C17H15N3O5/c1-17(2)16(22)14(19-5-3-11(21)4-6-19)12-7-10(9-18)8-13(20(23)24)15(12)25-17/h3-8,14,16,22H,1-2H3
InChIKeyFBIIHPZHUFYGRM-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

3-hydroxy-2,2-dimethyl-4-(3-nitro-2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
CID 14182577
4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122687
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745
3-hydroxy-2,2-dimethyl-4-[2-(nitromethylidene)imidazolidin-1-yl]-3,4-dihydrochromene-6-carbonitrile
CID 67698047
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943
1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine
CID 19882427
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14511072
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 54279366
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 67556249
(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
CID 45259301
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine
CID 57291737

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile (CID 139686488) is 3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2c(cc(C#N)cc2[N+](=O)[O-])C(n2ccc(=O)cc2)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is FBIIHPZHUFYGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-17(2)16(22)14(19-5-3-11(21)4-6-19)12-7-10(9-18)8-13(20(23)24)15(12)25-17/h3-8,14,16,22H,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
3-hydroxy-2,2-dimethyl-8-nitro-4-(4-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-8-nitro-4-(4-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 139686488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).