6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane]

C14H24N4O4+2 — CID 6985361

IUPAC6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane]
SMILESCC1(C)C2([N+](=O)[O-])C[NH+]3CC1([N+](=O)[O-])C[NH+](C2)C31CCCC1
InChIInChI=1S/C14H22N4O4/c1-11(2)12(17(19)20)7-15-9-13(11,18(21)22)10-16(8-12)14(15)5-3-4-6-14/h3-10H2,1-2H3/p+2
InChIKeyOTOSKRCCTZNWFH-UHFFFAOYSA-P
MW312.37 g/mol
LogP-1.88
Rot. Bonds2

About 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane]

6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane] (PubChem CID 6985361) has the molecular formula C14H24N4O4+2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane].

Molecular Properties

Compound Name6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane]
PubChem CID6985361
Molecular FormulaC14H24N4O4+2
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane]
SMILESCC1(C)C2([N+](=O)[O-])C[NH+]3CC1([N+](=O)[O-])C[NH+](C2)C31CCCC1
InChIInChI=1S/C14H22N4O4/c1-11(2)12(17(19)20)7-15-9-13(11,18(21)22)10-16(8-12)14(15)5-3-4-6-14/h3-10H2,1-2H3/p+2
InChIKeyOTOSKRCCTZNWFH-UHFFFAOYSA-P
XLogP-1.88
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane]?
The IUPAC name of 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane] (CID 6985361) is 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane].
What is the SMILES notation for 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane]?
The canonical SMILES for 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane] is CC1(C)C2([N+](=O)[O-])C[NH+]3CC1([N+](=O)[O-])C[NH+](C2)C31CCCC1.
What is the InChIKey of 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane]?
The InChIKey is OTOSKRCCTZNWFH-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H22N4O4/c1-11(2)12(17(19)20)7-15-9-13(11,18(21)22)10-16(8-12)14(15)5-3-4-6-14/h3-10H2,1-2H3/p+2.
What are the key properties of 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane]?
6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane] has a molecular weight of 312.37 g/mol, XLogP of -1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dinitrospiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,1'-cyclopentane] is sourced from PubChem (CID 6985361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).