1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C15H14ClF3N2O5 — CID 118247817

IUPAC1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OC(C)ONN=O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3N2O5/c1-6-4-11-9(7(2)12(6)16)5-10(13(25-11)15(17,18)19)14(22)24-8(3)26-21-20-23/h4-5,8,13H,1-3H3,(H,21,23)/t8?,13-/m0/s1
InChIKeyKNCWSJDDKIEIBL-RLROJCQXSA-N
MW394.73 g/mol
LogP3.76
Rot. Bonds5

About 1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118247817) has the molecular formula C15H14ClF3N2O5 and a molecular weight of 394.73 g/mol. Its IUPAC name is 1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118247817
Molecular FormulaC15H14ClF3N2O5
Molecular Weight394.73 g/mol
Exact Mass394.05
IUPAC Name1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OC(C)ONN=O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3N2O5/c1-6-4-11-9(7(2)12(6)16)5-10(13(25-11)15(17,18)19)14(22)24-8(3)26-21-20-23/h4-5,8,13H,1-3H3,(H,21,23)/t8?,13-/m0/s1
InChIKeyKNCWSJDDKIEIBL-RLROJCQXSA-N
XLogP3.76
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.73
LogP ≤ 53.76
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-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118247817) is 1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OC(C)ONN=O)[C@@H](C(F)(F)F)O2.
What is the InChIKey of 1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is KNCWSJDDKIEIBL-RLROJCQXSA-N. The full InChI is InChI=1S/C15H14ClF3N2O5/c1-6-4-11-9(7(2)12(6)16)5-10(13(25-11)15(17,18)19)14(22)24-8(3)26-21-20-23/h4-5,8,13H,1-3H3,(H,21,23)/t8?,13-/m0/s1.
What are the key properties of 1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1-(2-oxohydrazinyl)oxyethyl (2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 394.73 g/mol, XLogP of 3.76, 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-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118247817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).