4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C17H14ClN3O5 — CID 22122687

IUPAC4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cc(Cl)cc([N+](=O)[O-])c2=O)C1O
InChIInChI=1S/C17H14ClN3O5/c1-17(2)15(22)14(11-5-9(7-19)3-4-13(11)26-17)20-8-10(18)6-12(16(20)23)21(24)25/h3-6,8,14-15,22H,1-2H3
InChIKeyGRYIQSFQRQSEST-UHFFFAOYSA-N
MW375.77 g/mol
LogP2.40
Rot. Bonds2

About 4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 22122687) has the molecular formula C17H14ClN3O5 and a molecular weight of 375.77 g/mol. Its IUPAC name is 4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID22122687
Molecular FormulaC17H14ClN3O5
Molecular Weight375.77 g/mol
Exact Mass375.06
IUPAC Name4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cc(Cl)cc([N+](=O)[O-])c2=O)C1O
InChIInChI=1S/C17H14ClN3O5/c1-17(2)15(22)14(11-5-9(7-19)3-4-13(11)26-17)20-8-10(18)6-12(16(20)23)21(24)25/h3-6,8,14-15,22H,1-2H3
InChIKeyGRYIQSFQRQSEST-UHFFFAOYSA-N
XLogP2.40
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 52.40
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-(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
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
(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22844951
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
(3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70835250
[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
CID 22122800
4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122910
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 22122687) is 4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(n2cc(Cl)cc([N+](=O)[O-])c2=O)C1O.
What is the InChIKey of 4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is GRYIQSFQRQSEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5/c1-17(2)15(22)14(11-5-9(7-19)3-4-13(11)26-17)20-8-10(18)6-12(16(20)23)21(24)25/h3-6,8,14-15,22H,1-2H3.
What are the key properties of 4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 375.77 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 22122687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).