4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile

C18H17ClN2O3 — CID 22122799

IUPAC4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2c(Cl)cccc2=O)C1(C)O
InChIInChI=1S/C18H17ClN2O3/c1-17(2)18(3,23)16(21-14(19)5-4-6-15(21)22)12-9-11(10-20)7-8-13(12)24-17/h4-9,16,23H,1-3H3
InChIKeyNYJRAMBXNWDLFH-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.88
Rot. Bonds1

About 4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile

4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile (PubChem CID 22122799) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
PubChem CID22122799
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2c(Cl)cccc2=O)C1(C)O
InChIInChI=1S/C18H17ClN2O3/c1-17(2)18(3,23)16(21-14(19)5-4-6-15(21)22)12-9-11(10-20)7-8-13(12)24-17/h4-9,16,23H,1-3H3
InChIKeyNYJRAMBXNWDLFH-UHFFFAOYSA-N
XLogP2.88
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
CID 22122896
1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
3-hydroxy-4-(4-methoxy-2-oxo-1-pyridinyl)-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122890
4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122910
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745
N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122998
3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile
CID 70526872
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
CID 22122767
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
CID 15711907
3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile
CID 67853467

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The IUPAC name of 4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile (CID 22122799) is 4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile.
What is the SMILES notation for 4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The canonical SMILES for 4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(n2c(Cl)cccc2=O)C1(C)O.
What is the InChIKey of 4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The InChIKey is NYJRAMBXNWDLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-17(2)18(3,23)16(21-14(19)5-4-6-15(21)22)12-9-11(10-20)7-8-13(12)24-17/h4-9,16,23H,1-3H3.
What are the key properties of 4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile has a molecular weight of 344.80 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile is sourced from PubChem (CID 22122799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).