4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole

C10H13N3O5 — CID 139067626

IUPAC4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole
SMILESO=[N+]([O-])C1([N+](=O)[O-])CCCCCCc2oncc21
InChIInChI=1S/C10H13N3O5/c14-12(15)10(13(16)17)6-4-2-1-3-5-9-8(10)7-11-18-9/h7H,1-6H2
InChIKeyBQRZOKFFULWAOB-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.89
Rot. Bonds2

About 4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole

4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole (PubChem CID 139067626) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole.

Molecular Properties

Compound Name4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole
PubChem CID139067626
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole
SMILESO=[N+]([O-])C1([N+](=O)[O-])CCCCCCc2oncc21
InChIInChI=1S/C10H13N3O5/c14-12(15)10(13(16)17)6-4-2-1-3-5-9-8(10)7-11-18-9/h7H,1-6H2
InChIKeyBQRZOKFFULWAOB-UHFFFAOYSA-N
XLogP1.89
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole?
The IUPAC name of 4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole (CID 139067626) is 4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole.
What is the SMILES notation for 4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole?
The canonical SMILES for 4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole is O=[N+]([O-])C1([N+](=O)[O-])CCCCCCc2oncc21.
What is the InChIKey of 4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole?
The InChIKey is BQRZOKFFULWAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c14-12(15)10(13(16)17)6-4-2-1-3-5-9-8(10)7-11-18-9/h7H,1-6H2.
What are the key properties of 4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole?
4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole has a molecular weight of 255.23 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dinitro-5,6,7,8,9,10-hexahydrocyclonona[d][1,2]oxazole is sourced from PubChem (CID 139067626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).