[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate

C24H23N3O9 — CID 101479881

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C24H23N3O9/c1-11(2)15-5-4-12(3)6-20(15)36-24(29)13-7-16-21(18(8-13)26(32)33)22-17(23(16)28)9-14(25(30)31)10-19(22)27(34)35/h7-12,15,20H,4-6H2,1-3H3/t12-,15+,20-/m0/s1
InChIKeyOHLGRIUICWNIMY-VHPWJVAPSA-N
MW497.46 g/mol
LogP5.24
Rot. Bonds6

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate (PubChem CID 101479881) has the molecular formula C24H23N3O9 and a molecular weight of 497.46 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate
PubChem CID101479881
Molecular FormulaC24H23N3O9
Molecular Weight497.46 g/mol
Exact Mass497.14
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C24H23N3O9/c1-11(2)15-5-4-12(3)6-20(15)36-24(29)13-7-16-21(18(8-13)26(32)33)22-17(23(16)28)9-14(25(30)31)10-19(22)27(34)35/h7-12,15,20H,4-6H2,1-3H3/t12-,15+,20-/m0/s1
InChIKeyOHLGRIUICWNIMY-VHPWJVAPSA-N
XLogP5.24
TPSA172.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate with MolForge

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7102779
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 25419681
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 24653200
(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate
CID 4292101
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylacetate
CID 94196506

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate (CID 101479881) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
The InChIKey is OHLGRIUICWNIMY-VHPWJVAPSA-N. The full InChI is InChI=1S/C24H23N3O9/c1-11(2)15-5-4-12(3)6-20(15)36-24(29)13-7-16-21(18(8-13)26(32)33)22-17(23(16)28)9-14(25(30)31)10-19(22)27(34)35/h7-12,15,20H,4-6H2,1-3H3/t12-,15+,20-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate has a molecular weight of 497.46 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate is sourced from PubChem (CID 101479881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).