9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate

C23H18ClN3O4 — CID 169469901

About 9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate (PubChem CID 169469901) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate
• PubChem CID: 169469901
• Molecular Formula: C23H18ClN3O4
• Molecular Weight: 435.87 g/mol
• Exact Mass: 435.10
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate
• SMILES: O=C(NCC=Cc1cc([N+](=O)[O-])cnc1Cl)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C23H18ClN3O4/c24-22-15(12-16(13-26-22)27(29)30)6-5-11-25-23(28)31-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-10,12-13,21H,11,14H2,(H,25,28)
• InChIKey: NTAQREBWWHETCG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.87
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate (CID 169469901) is 9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate is O=C(NCC=Cc1cc([N+](=O)[O-])cnc1Cl)OCC1c2ccccc2-c2ccccc21.

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

The InChIKey is NTAQREBWWHETCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c24-22-15(12-16(13-26-22)27(29)30)6-5-11-25-23(28)31-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-10,12-13,21H,11,14H2,(H,25,28).

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

9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate has a molecular weight of 435.87 g/mol, XLogP of 5.20, 6 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-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169469901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).