1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C13H9Cl2F3N2O5 — CID 118247667

IUPAC1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(ONN=O)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C13H9Cl2F3N2O5/c1-5(25-20-19-22)23-12(21)8-3-6-2-7(14)4-9(15)10(6)24-11(8)13(16,17)18/h2-5,11H,1H3,(H,20,22)/t5?,11-/m0/s1
InChIKeyBDXNWHAVKOTTAY-ZOHDFZEYSA-N
MW401.12 g/mol
LogP3.79
Rot. Bonds5

About 1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118247667) has the molecular formula C13H9Cl2F3N2O5 and a molecular weight of 401.12 g/mol. Its IUPAC name is 1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118247667
Molecular FormulaC13H9Cl2F3N2O5
Molecular Weight401.12 g/mol
Exact Mass399.98
IUPAC Name1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(ONN=O)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C13H9Cl2F3N2O5/c1-5(25-20-19-22)23-12(21)8-3-6-2-7(14)4-9(15)10(6)24-11(8)13(16,17)18/h2-5,11H,1H3,(H,20,22)/t5?,11-/m0/s1
InChIKeyBDXNWHAVKOTTAY-ZOHDFZEYSA-N
XLogP3.79
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 53.79
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': 'N-nitroso', '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 1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118247667) is 1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(ONN=O)OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of 1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is BDXNWHAVKOTTAY-ZOHDFZEYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O5/c1-5(25-20-19-22)23-12(21)8-3-6-2-7(14)4-9(15)10(6)24-11(8)13(16,17)18/h2-5,11H,1H3,(H,20,22)/t5?,11-/m0/s1.
What are the key properties of 1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 401.12 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxohydrazinyl)oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118247667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).