[9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate

C27H26N2O4 — CID 102252212

IUPAC[9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OC(c1ccccc1[N+](=O)[O-])C1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26N2O4/c30-27(28-18-10-2-1-3-11-18)33-26(23-16-8-9-17-24(23)29(31)32)25-21-14-6-4-12-19(21)20-13-5-7-15-22(20)25/h4-9,12-18,25-26H,1-3,10-11H2,(H,28,30)
InChIKeyUHYKFHBGEHCYQZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP6.51
Rot. Bonds5

About [9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate

[9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate (PubChem CID 102252212) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is [9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate
PubChem CID102252212
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name[9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OC(c1ccccc1[N+](=O)[O-])C1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26N2O4/c30-27(28-18-10-2-1-3-11-18)33-26(23-16-8-9-17-24(23)29(31)32)25-21-14-6-4-12-19(21)20-13-5-7-15-22(20)25/h4-9,12-18,25-26H,1-3,10-11H2,(H,28,30)
InChIKeyUHYKFHBGEHCYQZ-UHFFFAOYSA-N
XLogP6.51
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate?
The IUPAC name of [9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate (CID 102252212) is [9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate.
What is the SMILES notation for [9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate?
The canonical SMILES for [9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate is O=C(NC1CCCCC1)OC(c1ccccc1[N+](=O)[O-])C1c2ccccc2-c2ccccc21.
What is the InChIKey of [9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate?
The InChIKey is UHYKFHBGEHCYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-27(28-18-10-2-1-3-11-18)33-26(23-16-8-9-17-24(23)29(31)32)25-21-14-6-4-12-19(21)20-13-5-7-15-22(20)25/h4-9,12-18,25-26H,1-3,10-11H2,(H,28,30).
What are the key properties of [9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate?
[9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate has a molecular weight of 442.52 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9H-fluoren-9-yl-(2-nitrophenyl)methyl] N-cyclohexylcarbamate is sourced from PubChem (CID 102252212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).