diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate

C18H22BrNO7 — CID 126685683

IUPACdiethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C[C@H](c2ccc(Br)cc2)C[C@](O)(C(=O)OCC)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C18H22BrNO7/c1-3-26-16(21)14-9-12(11-5-7-13(19)8-6-11)10-18(23,15(14)20(24)25)17(22)27-4-2/h5-8,12,14-15,23H,3-4,9-10H2,1-2H3/t12-,14?,15-,18+/m0/s1
InChIKeyHSFVFBLKRUNZHF-DOMSSMHBSA-N
MW444.28 g/mol
LogP2.45
Rot. Bonds6

About diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate

diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate (PubChem CID 126685683) has the molecular formula C18H22BrNO7 and a molecular weight of 444.28 g/mol. Its IUPAC name is diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate
PubChem CID126685683
Molecular FormulaC18H22BrNO7
Molecular Weight444.28 g/mol
Exact Mass443.06
IUPAC Namediethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C[C@H](c2ccc(Br)cc2)C[C@](O)(C(=O)OCC)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C18H22BrNO7/c1-3-26-16(21)14-9-12(11-5-7-13(19)8-6-11)10-18(23,15(14)20(24)25)17(22)27-4-2/h5-8,12,14-15,23H,3-4,9-10H2,1-2H3/t12-,14?,15-,18+/m0/s1
InChIKeyHSFVFBLKRUNZHF-DOMSSMHBSA-N
XLogP2.45
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate (CID 126685683) is diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate is CCOC(=O)C1C[C@H](c2ccc(Br)cc2)C[C@](O)(C(=O)OCC)[C@H]1[N+](=O)[O-].
What is the InChIKey of diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate?
The InChIKey is HSFVFBLKRUNZHF-DOMSSMHBSA-N. The full InChI is InChI=1S/C18H22BrNO7/c1-3-26-16(21)14-9-12(11-5-7-13(19)8-6-11)10-18(23,15(14)20(24)25)17(22)27-4-2/h5-8,12,14-15,23H,3-4,9-10H2,1-2H3/t12-,14?,15-,18+/m0/s1.
What are the key properties of diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate?
diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate has a molecular weight of 444.28 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,5S)-5-(4-bromophenyl)-1-hydroxy-2-nitrocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 126685683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).