2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one

C20H17F3N2O7S — CID 19788111

IUPAC2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2C(N2Cc3ccc([N+](=O)[O-])cc3C2=O)C1O
InChIInChI=1S/C20H17F3N2O7S/c1-19(2)17(26)16(24-9-10-3-4-11(25(28)29)7-13(10)18(24)27)14-8-12(5-6-15(14)32-19)33(30,31)20(21,22)23/h3-8,16-17,26H,9H2,1-2H3
InChIKeyRPSTWJNGSQCRAV-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.12
Rot. Bonds3

About 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one

2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one (PubChem CID 19788111) has the molecular formula C20H17F3N2O7S and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one
PubChem CID19788111
Molecular FormulaC20H17F3N2O7S
Molecular Weight486.42 g/mol
Exact Mass486.07
IUPAC Name2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2C(N2Cc3ccc([N+](=O)[O-])cc3C2=O)C1O
InChIInChI=1S/C20H17F3N2O7S/c1-19(2)17(26)16(24-9-10-3-4-11(25(28)29)7-13(10)18(24)27)14-8-12(5-6-15(14)32-19)33(30,31)20(21,22)23/h3-8,16-17,26H,9H2,1-2H3
InChIKeyRPSTWJNGSQCRAV-UHFFFAOYSA-N
XLogP3.12
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.12
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

2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
CID 14748246
[(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate
CID 67859320
2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
CID 57307290
2-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
CID 67912029
2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 19789881
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 70617911
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18644411
1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18956388
[3-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-thiazolidin-2-ylidene]cyanamide
CID 15734829
1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one
CID 67918412

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one?
The IUPAC name of 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one (CID 19788111) is 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one?
The canonical SMILES for 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one is CC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2C(N2Cc3ccc([N+](=O)[O-])cc3C2=O)C1O.
What is the InChIKey of 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one?
The InChIKey is RPSTWJNGSQCRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O7S/c1-19(2)17(26)16(24-9-10-3-4-11(25(28)29)7-13(10)18(24)27)14-8-12(5-6-15(14)32-19)33(30,31)20(21,22)23/h3-8,16-17,26H,9H2,1-2H3.
What are the key properties of 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one?
2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one has a molecular weight of 486.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]-6-nitro-3H-isoindol-1-one is sourced from PubChem (CID 19788111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).