6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C17H16N4O4 — CID 25228201

IUPAC6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCc1c([N+](=O)[O-])ccc2c1CN1CN2Cc2c1ccc([N+](=O)[O-])c2C
InChIInChI=1S/C17H16N4O4/c1-10-12-7-18-9-19(16(12)5-3-14(10)20(22)23)8-13-11(2)15(21(24)25)4-6-17(13)18/h3-6H,7-9H2,1-2H3
InChIKeyIXJRZHLOUJBWIX-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.42
Rot. Bonds2

About 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 25228201) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID25228201
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCc1c([N+](=O)[O-])ccc2c1CN1CN2Cc2c1ccc([N+](=O)[O-])c2C
InChIInChI=1S/C17H16N4O4/c1-10-12-7-18-9-19(16(12)5-3-14(10)20(22)23)8-13-11(2)15(21(24)25)4-6-17(13)18/h3-6H,7-9H2,1-2H3
InChIKeyIXJRZHLOUJBWIX-UHFFFAOYSA-N
XLogP3.42
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene with MolForge

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Related Compounds

3,6,11,14-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 25228199
N,2,6-trimethyl-3-nitroaniline
CID 126991962
2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran
CID 59127239
1-[4-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68594090
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
5,13-dibromo-3,6,11,14-tetramethyl-4,12-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 71507942
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68590703
1-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55218228
16-methyl-17-nitro-9-azatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,10,12,16,18-octaene
CID 134849182
1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine
CID 168870464
sodium 2-carboxy-3-methyl-4-nitrophenolate
CID 57376467

Frequently Asked Questions

What is the IUPAC name of 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 25228201) is 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is Cc1c([N+](=O)[O-])ccc2c1CN1CN2Cc2c1ccc([N+](=O)[O-])c2C.
What is the InChIKey of 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is IXJRZHLOUJBWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-10-12-7-18-9-19(16(12)5-3-14(10)20(22)23)8-13-11(2)15(21(24)25)4-6-17(13)18/h3-6H,7-9H2,1-2H3.
What are the key properties of 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 340.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14-dimethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 25228201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).