9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate

C25H23N3O4 — CID 170492615

About 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate (PubChem CID 170492615) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate
• PubChem CID: 170492615
• Molecular Formula: C25H23N3O4
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.17
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate
• SMILES: Cc1cc([N+](=O)[O-])cnc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H23N3O4/c1-17-14-18(28(30)31)15-27-24(17)12-6-7-13-26-25(29)32-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-6,8-12,14-15,23H,7,13,16H2,1H3,(H,26,29)
• InChIKey: DREYVMPPWHPMOZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate (CID 170492615) is 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate is Cc1cc([N+](=O)[O-])cnc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate?

The InChIKey is DREYVMPPWHPMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-17-14-18(28(30)31)15-27-24(17)12-6-7-13-26-25(29)32-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-6,8-12,14-15,23H,7,13,16H2,1H3,(H,26,29).

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate?

9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate has a molecular weight of 429.48 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).