1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol

C21H22N2O6 — CID 19356785

IUPAC1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol
SMILESCC1(C)CC2(CC(C)(C)c3ccc(O)c([N+](=O)[O-])c32)c2c1ccc(O)c2[N+](=O)[O-]
InChIInChI=1S/C21H22N2O6/c1-19(2)9-21(15-11(19)5-7-13(24)17(15)22(26)27)10-20(3,4)12-6-8-14(25)18(16(12)21)23(28)29/h5-8,24-25H,9-10H2,1-4H3
InChIKeyQPOUENSDJOYVLQ-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.56
Rot. Bonds2

About 1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol

1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol (PubChem CID 19356785) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol.

Molecular Properties

Compound Name1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol
PubChem CID19356785
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol
SMILESCC1(C)CC2(CC(C)(C)c3ccc(O)c([N+](=O)[O-])c32)c2c1ccc(O)c2[N+](=O)[O-]
InChIInChI=1S/C21H22N2O6/c1-19(2)9-21(15-11(19)5-7-13(24)17(15)22(26)27)10-20(3,4)12-6-8-14(25)18(16(12)21)23(28)29/h5-8,24-25H,9-10H2,1-4H3
InChIKeyQPOUENSDJOYVLQ-UHFFFAOYSA-N
XLogP4.56
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
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 1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol?
The IUPAC name of 1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol (CID 19356785) is 1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol.
What is the SMILES notation for 1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol?
The canonical SMILES for 1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol is CC1(C)CC2(CC(C)(C)c3ccc(O)c([N+](=O)[O-])c32)c2c1ccc(O)c2[N+](=O)[O-].
What is the InChIKey of 1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol?
The InChIKey is QPOUENSDJOYVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-19(2)9-21(15-11(19)5-7-13(24)17(15)22(26)27)10-20(3,4)12-6-8-14(25)18(16(12)21)23(28)29/h5-8,24-25H,9-10H2,1-4H3.
What are the key properties of 1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol?
1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol has a molecular weight of 398.42 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol is sourced from PubChem (CID 19356785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).