1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene

C16H11N3O6 — CID 15206065

IUPAC1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
SMILESO=[N+]([O-])c1ccc2c(c1)C1CCC2([N+](=O)[O-])c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H11N3O6/c20-17(21)9-2-4-14-13(7-9)11-5-6-16(14,19(24)25)15-8-10(18(22)23)1-3-12(11)15/h1-4,7-8,11H,5-6H2
InChIKeyFMVMIIQRDVAWPT-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.26
Rot. Bonds3

About 1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene

1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene (PubChem CID 15206065) has the molecular formula C16H11N3O6 and a molecular weight of 341.28 g/mol. Its IUPAC name is 1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene.

Molecular Properties

Compound Name1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
PubChem CID15206065
Molecular FormulaC16H11N3O6
Molecular Weight341.28 g/mol
Exact Mass341.06
IUPAC Name1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
SMILESO=[N+]([O-])c1ccc2c(c1)C1CCC2([N+](=O)[O-])c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H11N3O6/c20-17(21)9-2-4-14-13(7-9)11-5-6-16(14,19(24)25)15-8-10(18(22)23)1-3-12(11)15/h1-4,7-8,11H,5-6H2
InChIKeyFMVMIIQRDVAWPT-UHFFFAOYSA-N
XLogP3.26
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
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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Related Compounds

1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206041
4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile
CID 15206070
methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
CID 15206076
N-methyl-1-(4-nitro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaenyl)methanamine
CID 154089960
1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 175954569
4,11,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid;4,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid;4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid
CID 158669516
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene
CID 15205272
(1R)-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 55278481
4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 91132080
4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid
CID 140911073
8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 86182345

Frequently Asked Questions

What is the IUPAC name of 1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene?
The IUPAC name of 1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene (CID 15206065) is 1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene.
What is the SMILES notation for 1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene?
The canonical SMILES for 1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene is O=[N+]([O-])c1ccc2c(c1)C1CCC2([N+](=O)[O-])c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene?
The InChIKey is FMVMIIQRDVAWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6/c20-17(21)9-2-4-14-13(7-9)11-5-6-16(14,19(24)25)15-8-10(18(22)23)1-3-12(11)15/h1-4,7-8,11H,5-6H2.
What are the key properties of 1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene?
1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene has a molecular weight of 341.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene is sourced from PubChem (CID 15206065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).