Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol

C₃₀H₃₅ClN₂O₁₀ — CID 158839322

About Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol

Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol (PubChem CID 158839322) has the molecular formula C₃₀H₃₅ClN₂O₁₀ and a molecular weight of 619.07 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol.

Molecular Properties

• Compound Name: Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol
• PubChem CID: 158839322
• Molecular Formula: C₃₀H₃₅ClN₂O₁₀
• Molecular Weight: 619.07 g/mol
• Exact Mass: 618.20
• IUPAC Name: bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol
• SMILES: C1=CCC=C1.C1=CCC=C1.CCCO.CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C10H11NO5.C7H4ClNO4.2C5H6.C3H8O/c1-2-7-15-10(12)16-9-5-3-8(4-6-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;2*1-2-4-5-3-1;1-2-3-4/h3-6H,2,7H2,1H3;1-4H;2*1-4H,5H2;4H,2-3H2,1H3
• InChIKey: IYAOVVFHEKXHKJ-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 168.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.07
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol?

The IUPAC name of Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol (CID 158839322) is bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol.

What is the SMILES notation for Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol?

The canonical SMILES for Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol is C1=CCC=C1.C1=CCC=C1.CCCO.CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol?

The InChIKey is IYAOVVFHEKXHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.C7H4ClNO4.2C5H6.C3H8O/c1-2-7-15-10(12)16-9-5-3-8(4-6-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;2*1-2-4-5-3-1;1-2-3-4/h3-6H,2,7H2,1H3;1-4H;2*1-4H,5H2;4H,2-3H2,1H3.

What are the key properties of Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol?

Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol has a molecular weight of 619.07 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol is sourced from PubChem (CID 158839322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158839322 — identifiers, structure, computed properties (public domain)

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