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

C18H14N2O6 — CID 15206076

IUPACmethyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
SMILESCOC(=O)C12CCC(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H14N2O6/c1-26-17(21)18-7-6-12(13-4-2-10(19(22)23)8-15(13)18)14-5-3-11(20(24)25)9-16(14)18/h2-5,8-9,12H,6-7H2,1H3
InChIKeyUCILVGHBRQORNU-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.20
Rot. Bonds3

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

methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate (PubChem CID 15206076) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
PubChem CID15206076
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Namemethyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
SMILESCOC(=O)C12CCC(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H14N2O6/c1-26-17(21)18-7-6-12(13-4-2-10(19(22)23)8-15(13)18)14-5-3-11(20(24)25)9-16(14)18/h2-5,8-9,12H,6-7H2,1H3
InChIKeyUCILVGHBRQORNU-UHFFFAOYSA-N
XLogP3.20
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.20
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'}

Analyze methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate with MolForge

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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
1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206065
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
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
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
dimethyl (3aR)-4,4-dimethyl-6-nitro-3,3a-dihydro-1H-cyclopenta[b]naphthalene-2,2-dicarboxylate
CID 139114132
methyl 5-nitro-2-(oxiran-2-yl)benzoate
CID 10900226
methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
CID 82046219
bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
CID 141323190
1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 175954569
methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate
CID 79644953

Frequently Asked Questions

What is the IUPAC name of methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate?
The IUPAC name of 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) is methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate.
What is the SMILES notation for methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate?
The canonical SMILES for methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate is COC(=O)C12CCC(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate?
The InChIKey is UCILVGHBRQORNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-26-17(21)18-7-6-12(13-4-2-10(19(22)23)8-15(13)18)14-5-3-11(20(24)25)9-16(14)18/h2-5,8-9,12H,6-7H2,1H3.
What are the key properties of methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate?
methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate has a molecular weight of 354.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate is sourced from PubChem (CID 15206076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).