5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H24N4O12 — CID 10098310

About 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10098310) has the molecular formula C21H24N4O12 and a molecular weight of 524.44 g/mol. Its IUPAC name is 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10098310
• Molecular Formula: C21H24N4O12
• Molecular Weight: 524.44 g/mol
• Exact Mass: 524.14
• IUPAC Name: 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCCO[N+](=O)[O-])[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC[C@@H](C)O[N+](=O)[O-])=C(C)N1
• InChI: InChI=1S/C21H24N4O12/c1-12(37-25(32)33)11-35-21(27)18-14(3)22-13(2)17(20(26)34-8-5-9-36-24(30)31)19(18)15-6-4-7-16(10-15)23(28)29/h4,6-7,10,12,19,22H,5,8-9,11H2,1-3H3/t12-,19-/m1/s1
• InChIKey: QSTCLWROWBZZLA-CWTRNNRKSA-N
• XLogP: 2.11
• TPSA: 212.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.44
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10098310) is 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCO[N+](=O)[O-])[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC[C@@H](C)O[N+](=O)[O-])=C(C)N1.

What is the InChIKey of 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is QSTCLWROWBZZLA-CWTRNNRKSA-N. The full InChI is InChI=1S/C21H24N4O12/c1-12(37-25(32)33)11-35-21(27)18-14(3)22-13(2)17(20(26)34-8-5-9-36-24(30)31)19(18)15-6-4-7-16(10-15)23(28)29/h4,6-7,10,12,19,22H,5,8-9,11H2,1-3H3/t12-,19-/m1/s1.

What are the key properties of 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 524.44 g/mol, XLogP of 2.11, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(2R)-2-nitrooxypropyl] 3-O-(3-nitrooxypropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10098310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).