9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid

C19H25NO4 — CID 3059577

IUPAC9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid
SMILESCC(C)=CCN1CCCC2CC1c1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C17H23N.C2H2O4/c1-13(2)9-11-18-10-5-6-14-12-17(18)16-8-4-3-7-15(14)16;3-1(4)2(5)6/h3-4,7-9,14,17H,5-6,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAMTCBHORPIFPQO-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.43
Rot. Bonds2

About 9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid

9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid (PubChem CID 3059577) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid.

Molecular Properties

Compound Name9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid
PubChem CID3059577
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid
SMILESCC(C)=CCN1CCCC2CC1c1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C17H23N.C2H2O4/c1-13(2)9-11-18-10-5-6-14-12-17(18)16-8-4-3-7-15(14)16;3-1(4)2(5)6/h3-4,7-9,14,17H,5-6,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAMTCBHORPIFPQO-UHFFFAOYSA-N
XLogP3.43
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid?
The IUPAC name of 9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid (CID 3059577) is 9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid.
What is the SMILES notation for 9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid?
The canonical SMILES for 9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid is CC(C)=CCN1CCCC2CC1c1ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid?
The InChIKey is AMTCBHORPIFPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N.C2H2O4/c1-13(2)9-11-18-10-5-6-14-12-17(18)16-8-4-3-7-15(14)16;3-1(4)2(5)6/h3-4,7-9,14,17H,5-6,10-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid?
9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid has a molecular weight of 331.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylbut-2-enyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid is sourced from PubChem (CID 3059577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).