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

C17H14N2O4 — CID 15206041

IUPAC1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
SMILESCC12CCC(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H14N2O4/c1-17-7-6-12(13-4-2-10(18(20)21)8-15(13)17)14-5-3-11(19(22)23)9-16(14)17/h2-5,8-9,12H,6-7H2,1H3
InChIKeyMOIQNJUMULFQEY-UHFFFAOYSA-N
MW310.31 g/mol
LogP4.05
Rot. Bonds2

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

1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene (PubChem CID 15206041) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene.

Molecular Properties

Compound Name1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
PubChem CID15206041
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
SMILESCC12CCC(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H14N2O4/c1-17-7-6-12(13-4-2-10(18(20)21)8-15(13)17)14-5-3-11(19(22)23)9-16(14)17/h2-5,8-9,12H,6-7H2,1H3
InChIKeyMOIQNJUMULFQEY-UHFFFAOYSA-N
XLogP4.05
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
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'}

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Related Compounds

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 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
4,12,17-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
1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane
CID 159039089
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
CID 57245606
N,N-dimethyl-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 54164704
2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
CID 125483526

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene?
The IUPAC name of 1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene (CID 15206041) is 1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene.
What is the SMILES notation for 1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene?
The canonical SMILES for 1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene is CC12CCC(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene?
The InChIKey is MOIQNJUMULFQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-17-7-6-12(13-4-2-10(18(20)21)8-15(13)17)14-5-3-11(19(22)23)9-16(14)17/h2-5,8-9,12H,6-7H2,1H3.
What are the key properties of 1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene?
1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene has a molecular weight of 310.31 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene is sourced from PubChem (CID 15206041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).