(1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one

C14H14N2O5 — CID 53360399

IUPAC(1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one
SMILESO=C1[C@H]2CCCC[C@]1([N+](=O)[O-])Cc1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H14N2O5/c17-13-12-3-1-2-6-14(13,16(20)21)8-9-7-10(15(18)19)4-5-11(9)12/h4-5,7,12H,1-3,6,8H2/t12-,14-/m0/s1
InChIKeyVEQQVHNVIFJPSX-JSGCOSHPSA-N
MW290.27 g/mol
LogP2.39
Rot. Bonds2

About (1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one

(1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one (PubChem CID 53360399) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is (1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one.

Molecular Properties

Compound Name(1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one
PubChem CID53360399
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name(1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one
SMILESO=C1[C@H]2CCCC[C@]1([N+](=O)[O-])Cc1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H14N2O5/c17-13-12-3-1-2-6-14(13,16(20)21)8-9-7-10(15(18)19)4-5-11(9)12/h4-5,7,12H,1-3,6,8H2/t12-,14-/m0/s1
InChIKeyVEQQVHNVIFJPSX-JSGCOSHPSA-N
XLogP2.39
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.39
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

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CID 154621928
1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206041
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CID 15206065
4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carbonitrile
CID 15206070
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3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 22391802
4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
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CID 121009002

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one?
The IUPAC name of (1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one (CID 53360399) is (1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one.
What is the SMILES notation for (1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one?
The canonical SMILES for (1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one is O=C1[C@H]2CCCC[C@]1([N+](=O)[O-])Cc1cc([N+](=O)[O-])ccc12.
What is the InChIKey of (1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one?
The InChIKey is VEQQVHNVIFJPSX-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-13-12-3-1-2-6-14(13,16(20)21)8-9-7-10(15(18)19)4-5-11(9)12/h4-5,7,12H,1-3,6,8H2/t12-,14-/m0/s1.
What are the key properties of (1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one?
(1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one has a molecular weight of 290.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one is sourced from PubChem (CID 53360399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).