[2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate

C21H21F3N2O7 — CID 67821401

IUPAC[2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)OC1C(n2ccc(CCO[N+](=O)[O-])cc2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C21H21F3N2O7/c1-12(27)32-19-18(25-8-6-13(10-17(25)28)7-9-31-26(29)30)15-11-14(21(22,23)24)4-5-16(15)33-20(19,2)3/h4-6,8,10-11,18-19H,7,9H2,1-3H3
InChIKeyAIBZQZMXTAQCLL-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.31
Rot. Bonds6

About [2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate

[2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate (PubChem CID 67821401) has the molecular formula C21H21F3N2O7 and a molecular weight of 470.40 g/mol. Its IUPAC name is [2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate
PubChem CID67821401
Molecular FormulaC21H21F3N2O7
Molecular Weight470.40 g/mol
Exact Mass470.13
IUPAC Name[2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)OC1C(n2ccc(CCO[N+](=O)[O-])cc2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C21H21F3N2O7/c1-12(27)32-19-18(25-8-6-13(10-17(25)28)7-9-31-26(29)30)15-11-14(21(22,23)24)4-5-16(15)33-20(19,2)3/h4-6,8,10-11,18-19H,7,9H2,1-3H3
InChIKeyAIBZQZMXTAQCLL-UHFFFAOYSA-N
XLogP3.31
TPSA109.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate
CID 67821420
[(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 131718355
[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092596
[6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092524
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromen-4-yl]pyridin-2-one
CID 139649498
[(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
CID 18644285
[(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate
CID 18644292
CID 67821106
CID 67821106
[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
CID 22122800
(3S,4R)-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromene-3,4-diol
CID 135066512
benzyl butyl [(3S,4R)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] phosphate
CID 155796078
2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate
CID 90375917

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate (CID 67821401) is [2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate is CC(=O)OC1C(n2ccc(CCO[N+](=O)[O-])cc2=O)c2cc(C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of [2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is AIBZQZMXTAQCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O7/c1-12(27)32-19-18(25-8-6-13(10-17(25)28)7-9-31-26(29)30)15-11-14(21(22,23)24)4-5-16(15)33-20(19,2)3/h4-6,8,10-11,18-19H,7,9H2,1-3H3.
What are the key properties of [2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate?
[2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 470.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 67821401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).