PDDULXZSYYSRRQ-UHFFFAOYSA-N

C₁₈H₁₈ClF₃N₂O₉ — CID 122699603

About PDDULXZSYYSRRQ-UHFFFAOYSA-N

PDDULXZSYYSRRQ-UHFFFAOYSA-N (PubChem CID 122699603) has the molecular formula C₁₈H₁₈ClF₃N₂O₉ and a molecular weight of 498.79 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: PDDULXZSYYSRRQ-UHFFFAOYSA-N
• PubChem CID: 122699603
• Molecular Formula: C₁₈H₁₈ClF₃N₂O₉
• Molecular Weight: 498.79 g/mol
• Exact Mass: 498.07
• IUPAC Name: 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])C(C(F)(F)F)O2
• InChI: InChI=1S/C18H18ClF3N2O9/c1-17(2,3)12-6-14-9(5-13(12)19)4-11(15(33-14)18(20,21)22)16(25)32-10(7-30-23(26)27)8-31-24(28)29/h4-6,10,15H,7-8H2,1-3H3
• InChIKey: PDDULXZSYYSRRQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 140.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.79
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 PDDULXZSYYSRRQ-UHFFFAOYSA-N?

The IUPAC name of PDDULXZSYYSRRQ-UHFFFAOYSA-N (CID 122699603) is 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for PDDULXZSYYSRRQ-UHFFFAOYSA-N?

The canonical SMILES for PDDULXZSYYSRRQ-UHFFFAOYSA-N is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])C(C(F)(F)F)O2.

What is the InChIKey of PDDULXZSYYSRRQ-UHFFFAOYSA-N?

The InChIKey is PDDULXZSYYSRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O9/c1-17(2,3)12-6-14-9(5-13(12)19)4-11(15(33-14)18(20,21)22)16(25)32-10(7-30-23(26)27)8-31-24(28)29/h4-6,10,15H,7-8H2,1-3H3.

What are the key properties of PDDULXZSYYSRRQ-UHFFFAOYSA-N?

PDDULXZSYYSRRQ-UHFFFAOYSA-N has a molecular weight of 498.79 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for PDDULXZSYYSRRQ-UHFFFAOYSA-N is sourced from PubChem (CID 122699603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122699603 — identifiers, structure, computed properties (public domain)

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