2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H15Cl2F3N2O6 — CID 122699601

IUPAC2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCN(CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F)CCO[N+](=O)[O-]
InChIInChI=1S/C16H15Cl2F3N2O6/c1-22(3-5-28-23(25)26)2-4-27-15(24)11-7-9-6-10(17)8-12(18)13(9)29-14(11)16(19,20)21/h6-8,14H,2-5H2,1H3/t14-/m0/s1
InChIKeySKPYIPZWEDNUAZ-AWEZNQCLSA-N
MW459.20 g/mol
LogP3.38
Rot. Bonds8

About 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699601) has the molecular formula C16H15Cl2F3N2O6 and a molecular weight of 459.20 g/mol. Its IUPAC name is 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID122699601
Molecular FormulaC16H15Cl2F3N2O6
Molecular Weight459.20 g/mol
Exact Mass458.03
IUPAC Name2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCN(CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F)CCO[N+](=O)[O-]
InChIInChI=1S/C16H15Cl2F3N2O6/c1-22(3-5-28-23(25)26)2-4-27-15(24)11-7-9-6-10(17)8-12(18)13(9)29-14(11)16(19,20)21/h6-8,14H,2-5H2,1H3/t14-/m0/s1
InChIKeySKPYIPZWEDNUAZ-AWEZNQCLSA-N
XLogP3.38
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699601) is 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CN(CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F)CCO[N+](=O)[O-].
What is the InChIKey of 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is SKPYIPZWEDNUAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15Cl2F3N2O6/c1-22(3-5-28-23(25)26)2-4-27-15(24)11-7-9-6-10(17)8-12(18)13(9)29-14(11)16(19,20)21/h6-8,14H,2-5H2,1H3/t14-/m0/s1.
What are the key properties of 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 459.20 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-nitrooxyethyl)amino]ethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).