5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

C13H13N3O4 — CID 12035119

IUPAC5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESCOc1ccc2c(n1)c(/C=C/[N+](=O)[O-])c1n2CCCO1
InChIInChI=1S/C13H13N3O4/c1-19-11-4-3-10-12(14-11)9(5-7-16(17)18)13-15(10)6-2-8-20-13/h3-5,7H,2,6,8H2,1H3/b7-5+
InChIKeyXRWWGSPBXOFREV-FNORWQNLSA-N
MW275.26 g/mol
LogP2.07
Rot. Bonds3

About 5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 12035119) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID12035119
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESCOc1ccc2c(n1)c(/C=C/[N+](=O)[O-])c1n2CCCO1
InChIInChI=1S/C13H13N3O4/c1-19-11-4-3-10-12(14-11)9(5-7-16(17)18)13-15(10)6-2-8-20-13/h3-5,7H,2,6,8H2,1H3/b7-5+
InChIKeyXRWWGSPBXOFREV-FNORWQNLSA-N
XLogP2.07
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of 5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 12035119) is 5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for 5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for 5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is COc1ccc2c(n1)c(/C=C/[N+](=O)[O-])c1n2CCCO1.
What is the InChIKey of 5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is XRWWGSPBXOFREV-FNORWQNLSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-19-11-4-3-10-12(14-11)9(5-7-16(17)18)13-15(10)6-2-8-20-13/h3-5,7H,2,6,8H2,1H3/b7-5+.
What are the key properties of 5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 275.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-8-[(E)-2-nitroethenyl]-10-oxa-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 12035119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).