1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H11N3O8 — CID 46784544

IUPAC1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1C1C=CC2(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])O1
InChIInChI=1S/C15H11N3O8/c19-13-11-10-3-4-15(26-10,12(11)14(20)25-13)6-16-8-2-1-7(17(21)22)5-9(8)18(23)24/h1-5,10-12,16H,6H2
InChIKeyITKWPRMSUXKSRO-UHFFFAOYSA-N
MW361.27 g/mol
LogP0.94
Rot. Bonds5

About 1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 46784544) has the molecular formula C15H11N3O8 and a molecular weight of 361.27 g/mol. Its IUPAC name is 1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID46784544
Molecular FormulaC15H11N3O8
Molecular Weight361.27 g/mol
Exact Mass361.05
IUPAC Name1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1C1C=CC2(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])O1
InChIInChI=1S/C15H11N3O8/c19-13-11-10-3-4-15(26-10,12(11)14(20)25-13)6-16-8-2-1-7(17(21)22)5-9(8)18(23)24/h1-5,10-12,16H,6H2
InChIKeyITKWPRMSUXKSRO-UHFFFAOYSA-N
XLogP0.94
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 46784544) is 1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)C2C1C1C=CC2(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])O1.
What is the InChIKey of 1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ITKWPRMSUXKSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O8/c19-13-11-10-3-4-15(26-10,12(11)14(20)25-13)6-16-8-2-1-7(17(21)22)5-9(8)18(23)24/h1-5,10-12,16H,6H2.
What are the key properties of 1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 361.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 46784544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).