dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate

C22H20N2O8 — CID 100891322

IUPACdimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H](c2ccccc2[N+](=O)[O-])C=C[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O8/c1-31-21(25)19-15(13-7-3-5-9-17(13)23(27)28)11-12-16(20(19)22(26)32-2)14-8-4-6-10-18(14)24(29)30/h3-12,15-16,19-20H,1-2H3/t15-,16+,19-,20-/m1/s1
InChIKeyCKXDGJUGYNDOKK-WOUAJJJCSA-N
MW440.41 g/mol
LogP3.52
Rot. Bonds6

About dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate

dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 100891322) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
PubChem CID100891322
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Namedimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H](c2ccccc2[N+](=O)[O-])C=C[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O8/c1-31-21(25)19-15(13-7-3-5-9-17(13)23(27)28)11-12-16(20(19)22(26)32-2)14-8-4-6-10-18(14)24(29)30/h3-12,15-16,19-20H,1-2H3/t15-,16+,19-,20-/m1/s1
InChIKeyCKXDGJUGYNDOKK-WOUAJJJCSA-N
XLogP3.52
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 99950904
diethyl (1R,8R,9S,10R)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 124914858
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dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate (CID 100891322) is dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@H](c2ccccc2[N+](=O)[O-])C=C[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is CKXDGJUGYNDOKK-WOUAJJJCSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-31-21(25)19-15(13-7-3-5-9-17(13)23(27)28)11-12-16(20(19)22(26)32-2)14-8-4-6-10-18(14)24(29)30/h3-12,15-16,19-20H,1-2H3/t15-,16+,19-,20-/m1/s1.
What are the key properties of dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 440.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 100891322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).