[2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate

C15H15F3N2O6 — CID 118238764

IUPAC[2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate
SMILESCCOC(CO[N+](=O)[O-])(NC(=O)C1=Cc2ccccc2OC1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O6/c1-2-25-14(15(16,17)18,9-26-20(22)23)19-13(21)11-7-10-5-3-4-6-12(10)24-8-11/h3-7H,2,8-9H2,1H3,(H,19,21)
InChIKeyDBNIMMSTZFWUOO-UHFFFAOYSA-N
MW376.29 g/mol
LogP2.08
Rot. Bonds7

About [2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate

[2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate (PubChem CID 118238764) has the molecular formula C15H15F3N2O6 and a molecular weight of 376.29 g/mol. Its IUPAC name is [2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate.

Molecular Properties

Compound Name[2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate
PubChem CID118238764
Molecular FormulaC15H15F3N2O6
Molecular Weight376.29 g/mol
Exact Mass376.09
IUPAC Name[2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate
SMILESCCOC(CO[N+](=O)[O-])(NC(=O)C1=Cc2ccccc2OC1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O6/c1-2-25-14(15(16,17)18,9-26-20(22)23)19-13(21)11-7-10-5-3-4-6-12(10)24-8-11/h3-7H,2,8-9H2,1H3,(H,19,21)
InChIKeyDBNIMMSTZFWUOO-UHFFFAOYSA-N
XLogP2.08
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2H-chromene-3-carboxamide
CID 13029267
N-(2-ethoxyphenyl)-2H-chromene-3-carboxamide
CID 7464979
N-(4-acetamidophenyl)-2H-chromene-3-carboxamide
CID 7465016
3-(2H-chromene-3-carbonylamino)butanoic acid
CID 119220849
N-(2-fluorophenyl)-2H-chromene-3-carboxamide
CID 7464960
(2R)-3-(2H-chromene-3-carbonylamino)-2-methylpropanoic acid
CID 124689247
ethane;3-nitro-2H-chromene
CID 91346584
N-(2-fluoro-5-methylsulfonylphenyl)-2H-chromene-3-carboxamide
CID 34075450
methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate
CID 75856990
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
N-cyclohexyl-2H-chromene-3-carboxamide
CID 9043314
N-cyclooctyl-2H-chromene-3-carboxamide
CID 22578430

Frequently Asked Questions

What is the IUPAC name of [2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate?
The IUPAC name of [2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate (CID 118238764) is [2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate.
What is the SMILES notation for [2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate?
The canonical SMILES for [2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate is CCOC(CO[N+](=O)[O-])(NC(=O)C1=Cc2ccccc2OC1)C(F)(F)F.
What is the InChIKey of [2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate?
The InChIKey is DBNIMMSTZFWUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O6/c1-2-25-14(15(16,17)18,9-26-20(22)23)19-13(21)11-7-10-5-3-4-6-12(10)24-8-11/h3-7H,2,8-9H2,1H3,(H,19,21).
What are the key properties of [2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate?
[2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate has a molecular weight of 376.29 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2H-chromene-3-carbonylamino)-2-ethoxy-3,3,3-trifluoropropyl] nitrate is sourced from PubChem (CID 118238764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).