1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H18ClF3N2O12 — CID 155182270

About 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182270) has the molecular formula C19H18ClF3N2O12 and a molecular weight of 558.80 g/mol. Its IUPAC name is 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 155182270
• Molecular Formula: C19H18ClF3N2O12
• Molecular Weight: 558.80 g/mol
• Exact Mass: 558.05
• IUPAC Name: 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: Cc1cc2c(c(C)c1Cl)C=C(C(=O)OC(C)OC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])C(C(F)(F)F)O2
• InChI: InChI=1S/C19H18ClF3N2O12/c1-8-4-14-12(9(2)15(8)20)5-13(16(37-14)19(21,22)23)17(26)34-10(3)35-18(27)36-11(6-32-24(28)29)7-33-25(30)31/h4-5,10-11,16H,6-7H2,1-3H3
• InChIKey: RLQSVKNHOAGOJS-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 175.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.80
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182270) is 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OC(C)OC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])C(C(F)(F)F)O2.

What is the InChIKey of 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is RLQSVKNHOAGOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O12/c1-8-4-14-12(9(2)15(8)20)5-13(16(37-14)19(21,22)23)17(26)34-10(3)35-18(27)36-11(6-32-24(28)29)7-33-25(30)31/h4-5,10-11,16H,6-7H2,1-3H3.

What are the key properties of 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 558.80 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).