2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C20H22ClF3N2O9 — CID 155182424

About 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182424) has the molecular formula C20H22ClF3N2O9 and a molecular weight of 526.85 g/mol. Its IUPAC name is 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 155182424
• Molecular Formula: C20H22ClF3N2O9
• Molecular Weight: 526.85 g/mol
• Exact Mass: 526.10
• IUPAC Name: 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: Cc1cc2c(c(C)c1Cl)C=C(C(=O)OCOC(=O)OCCN(C)CCO[N+](=O)[O-])C(C(F)(F)F)O2
• InChI: InChI=1S/C20H22ClF3N2O9/c1-11-8-15-13(12(2)16(11)21)9-14(17(35-15)20(22,23)24)18(27)32-10-33-19(28)31-6-4-25(3)5-7-34-26(29)30/h8-9,17H,4-7,10H2,1-3H3
• InChIKey: SVPJZXPLOWUGOS-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 126.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.85
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182424) is 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OCOC(=O)OCCN(C)CCO[N+](=O)[O-])C(C(F)(F)F)O2.

What is the InChIKey of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is SVPJZXPLOWUGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O9/c1-11-8-15-13(12(2)16(11)21)9-14(17(35-15)20(22,23)24)18(27)32-10-33-19(28)31-6-4-25(3)5-7-34-26(29)30/h8-9,17H,4-7,10H2,1-3H3.

What are the key properties of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 526.85 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).