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

C17H15ClN2O3 — CID 22122943

IUPAC4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cccc(Cl)c2=O)C1O
InChIInChI=1S/C17H15ClN2O3/c1-17(2)15(21)14(20-7-3-4-12(18)16(20)22)11-8-10(9-19)5-6-13(11)23-17/h3-8,14-15,21H,1-2H3
InChIKeyCGYLNFPBYKSMFX-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.49
Rot. Bonds1

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

4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 22122943) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID22122943
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cccc(Cl)c2=O)C1O
InChIInChI=1S/C17H15ClN2O3/c1-17(2)15(21)14(20-7-3-4-12(18)16(20)22)11-8-10(9-19)5-6-13(11)23-17/h3-8,14-15,21H,1-2H3
InChIKeyCGYLNFPBYKSMFX-UHFFFAOYSA-N
XLogP2.49
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile with MolForge

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Related Compounds

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Y 26763
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CID 44333804
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CID 14743534
(3S,4R)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 13223017
(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 15841005

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 22122943) is 4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(n2cccc(Cl)c2=O)C1O.
What is the InChIKey of 4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is CGYLNFPBYKSMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-17(2)15(21)14(20-7-3-4-12(18)16(20)22)11-8-10(9-19)5-6-13(11)23-17/h3-8,14-15,21H,1-2H3.
What are the key properties of 4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 330.77 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 22122943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).