bis(4-nitrophenyl) cubane-1,4-dicarboxylate

C22H14N2O8 — CID 10670458

IUPACbis(4-nitrophenyl) cubane-1,4-dicarboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C12C3C4C1C1C2C3C41C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14N2O8/c25-19(31-11-5-1-9(2-6-11)23(27)28)21-13-16-14(21)18-15(21)17(13)22(16,18)20(26)32-12-7-3-10(4-8-12)24(29)30/h1-8,13-18H
InChIKeyINJLNOWBINMXRO-UHFFFAOYSA-N
MW434.36 g/mol
LogP2.75
Rot. Bonds6

About bis(4-nitrophenyl) cubane-1,4-dicarboxylate

bis(4-nitrophenyl) cubane-1,4-dicarboxylate (PubChem CID 10670458) has the molecular formula C22H14N2O8 and a molecular weight of 434.36 g/mol. Its IUPAC name is bis(4-nitrophenyl) cubane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-nitrophenyl) cubane-1,4-dicarboxylate
PubChem CID10670458
Molecular FormulaC22H14N2O8
Molecular Weight434.36 g/mol
Exact Mass434.08
IUPAC Namebis(4-nitrophenyl) cubane-1,4-dicarboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C12C3C4C1C1C2C3C41C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14N2O8/c25-19(31-11-5-1-9(2-6-11)23(27)28)21-13-16-14(21)18-15(21)17(13)22(16,18)20(26)32-12-7-3-10(4-8-12)24(29)30/h1-8,13-18H
InChIKeyINJLNOWBINMXRO-UHFFFAOYSA-N
XLogP2.75
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium (4-nitrophenyl) carbonate
CID 172808838
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7900986
CID 174317395
CID 174317395
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
CID 134888183

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl) cubane-1,4-dicarboxylate?
The IUPAC name of bis(4-nitrophenyl) cubane-1,4-dicarboxylate (CID 10670458) is bis(4-nitrophenyl) cubane-1,4-dicarboxylate.
What is the SMILES notation for bis(4-nitrophenyl) cubane-1,4-dicarboxylate?
The canonical SMILES for bis(4-nitrophenyl) cubane-1,4-dicarboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)C12C3C4C1C1C2C3C41C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis(4-nitrophenyl) cubane-1,4-dicarboxylate?
The InChIKey is INJLNOWBINMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O8/c25-19(31-11-5-1-9(2-6-11)23(27)28)21-13-16-14(21)18-15(21)17(13)22(16,18)20(26)32-12-7-3-10(4-8-12)24(29)30/h1-8,13-18H.
What are the key properties of bis(4-nitrophenyl) cubane-1,4-dicarboxylate?
bis(4-nitrophenyl) cubane-1,4-dicarboxylate has a molecular weight of 434.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenyl) cubane-1,4-dicarboxylate is sourced from PubChem (CID 10670458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).