2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C17H15ClF3NO8 — CID 122699720

IUPAC2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OCCOC(=O)CO[N+](=O)[O-])[C@@H](C(F)(F)F)O2
InChIInChI=1S/C17H15ClF3NO8/c1-8-5-12-10(9(2)14(8)18)6-11(15(30-12)17(19,20)21)16(24)28-4-3-27-13(23)7-29-22(25)26/h5-6,15H,3-4,7H2,1-2H3/t15-/m0/s1
InChIKeySVOLXXJUPOVPHZ-HNNXBMFYSA-N
MW453.75 g/mol
LogP2.96
Rot. Bonds7

About 2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699720) has the molecular formula C17H15ClF3NO8 and a molecular weight of 453.75 g/mol. Its IUPAC name is 2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID122699720
Molecular FormulaC17H15ClF3NO8
Molecular Weight453.75 g/mol
Exact Mass453.04
IUPAC Name2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OCCOC(=O)CO[N+](=O)[O-])[C@@H](C(F)(F)F)O2
InChIInChI=1S/C17H15ClF3NO8/c1-8-5-12-10(9(2)14(8)18)6-11(15(30-12)17(19,20)21)16(24)28-4-3-27-13(23)7-29-22(25)26/h5-6,15H,3-4,7H2,1-2H3/t15-/m0/s1
InChIKeySVOLXXJUPOVPHZ-HNNXBMFYSA-N
XLogP2.96
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.75
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1,3-dinitrooxypropan-2-yl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699611
2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182424
aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889764
(Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
CID 118239246
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154467529
1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182270
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699676
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699674
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
(2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699665
(2-nitrooxyacetyl)oxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699555
4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 72991635

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699720) is 2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OCCOC(=O)CO[N+](=O)[O-])[C@@H](C(F)(F)F)O2.
What is the InChIKey of 2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is SVOLXXJUPOVPHZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15ClF3NO8/c1-8-5-12-10(9(2)14(8)18)6-11(15(30-12)17(19,20)21)16(24)28-4-3-27-13(23)7-29-22(25)26/h5-6,15H,3-4,7H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 453.75 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyacetyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).