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

C21H21F3N2O7 — CID 67821420

IUPAC[2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)OC1C(n2ccc(C(C)O[N+](=O)[O-])cc2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C21H21F3N2O7/c1-11(33-26(29)30)13-7-8-25(17(28)9-13)18-15-10-14(21(22,23)24)5-6-16(15)32-20(3,4)19(18)31-12(2)27/h5-11,18-19H,1-4H3
InChIKeyWBAYZDNVFUCSHV-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.83
Rot. Bonds5

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

[2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate (PubChem CID 67821420) has the molecular formula C21H21F3N2O7 and a molecular weight of 470.40 g/mol. Its IUPAC name is [2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate
PubChem CID67821420
Molecular FormulaC21H21F3N2O7
Molecular Weight470.40 g/mol
Exact Mass470.13
IUPAC Name[2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)OC1C(n2ccc(C(C)O[N+](=O)[O-])cc2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C21H21F3N2O7/c1-11(33-26(29)30)13-7-8-25(17(28)9-13)18-15-10-14(21(22,23)24)5-6-16(15)32-20(3,4)19(18)31-12(2)27/h5-11,18-19H,1-4H3
InChIKeyWBAYZDNVFUCSHV-UHFFFAOYSA-N
XLogP3.83
TPSA109.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate (CID 67821420) is [2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate is CC(=O)OC1C(n2ccc(C(C)O[N+](=O)[O-])cc2=O)c2cc(C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of [2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is WBAYZDNVFUCSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O7/c1-11(33-26(29)30)13-7-8-25(17(28)9-13)18-15-10-14(21(22,23)24)5-6-16(15)32-20(3,4)19(18)31-12(2)27/h5-11,18-19H,1-4H3.
What are the key properties of [2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate?
[2,2-dimethyl-4-[4-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 470.40 g/mol, XLogP of 3.83, 5 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-(1-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 67821420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).