[(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate

C22H30N2O6 — CID 122434844

IUPAC[(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate
SMILESCC1CCC([C@H](C)C[C@@H]2CCC[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H30N2O6/c1-14-6-8-16(9-7-14)15(2)10-17-4-3-5-21(17)30-22(25)18-11-19(23(26)27)13-20(12-18)24(28)29/h11-17,21H,3-10H2,1-2H3/t14?,15-,16?,17+,21+/m1/s1
InChIKeyMTNYQTNAUBXXSX-FXWDYJHDSA-N
MW418.49 g/mol
LogP5.68
Rot. Bonds7

About [(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate

[(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate (PubChem CID 122434844) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate
PubChem CID122434844
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name[(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate
SMILESCC1CCC([C@H](C)C[C@@H]2CCC[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H30N2O6/c1-14-6-8-16(9-7-14)15(2)10-17-4-3-5-21(17)30-22(25)18-11-19(23(26)27)13-20(12-18)24(28)29/h11-17,21H,3-10H2,1-2H3/t14?,15-,16?,17+,21+/m1/s1
InChIKeyMTNYQTNAUBXXSX-FXWDYJHDSA-N
XLogP5.68
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate (CID 122434844) is [(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate is CC1CCC([C@H](C)C[C@@H]2CCC[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate?
The InChIKey is MTNYQTNAUBXXSX-FXWDYJHDSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-14-6-8-16(9-7-14)15(2)10-17-4-3-5-21(17)30-22(25)18-11-19(23(26)27)13-20(12-18)24(28)29/h11-17,21H,3-10H2,1-2H3/t14?,15-,16?,17+,21+/m1/s1.
What are the key properties of [(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate?
[(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate has a molecular weight of 418.49 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(2R)-2-(4-methylcyclohexyl)propyl]cyclopentyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 122434844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).