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

C17H11N3O4 — CID 15206070

IUPAC4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile
SMILESN#CC12CCC(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H11N3O4/c18-9-17-6-5-12(13-3-1-10(19(21)22)7-15(13)17)14-4-2-11(20(23)24)8-16(14)17/h1-4,7-8,12H,5-6H2
InChIKeyMRYVMDVLENBLGT-UHFFFAOYSA-N
MW321.29 g/mol
LogP3.55
Rot. Bonds2

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

4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile (PubChem CID 15206070) has the molecular formula C17H11N3O4 and a molecular weight of 321.29 g/mol. Its IUPAC name is 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile.

Molecular Properties

Compound Name4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile
PubChem CID15206070
Molecular FormulaC17H11N3O4
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC Name4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile
SMILESN#CC12CCC(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H11N3O4/c18-9-17-6-5-12(13-3-1-10(19(21)22)7-15(13)17)14-4-2-11(20(23)24)8-16(14)17/h1-4,7-8,12H,5-6H2
InChIKeyMRYVMDVLENBLGT-UHFFFAOYSA-N
XLogP3.55
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
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
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
1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 175954569
3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65403077
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
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65378878
(1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one
CID 53360399

Frequently Asked Questions

What is the IUPAC name of 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile?
The IUPAC name of 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile (CID 15206070) is 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile.
What is the SMILES notation for 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile?
The canonical SMILES for 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile is N#CC12CCC(c3ccc([N+](=O)[O-])cc31)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile?
The InChIKey is MRYVMDVLENBLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4/c18-9-17-6-5-12(13-3-1-10(19(21)22)7-15(13)17)14-4-2-11(20(23)24)8-16(14)17/h1-4,7-8,12H,5-6H2.
What are the key properties of 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile?
4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile has a molecular weight of 321.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile is sourced from PubChem (CID 15206070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).