3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid

C16H16N2O2 — CID 69398706

IUPAC3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid
SMILESN#CC(=CC1CCN2CCCc3cccc1c32)C(=O)O
InChIInChI=1S/C16H16N2O2/c17-10-13(16(19)20)9-12-6-8-18-7-2-4-11-3-1-5-14(12)15(11)18/h1,3,5,9,12H,2,4,6-8H2,(H,19,20)
InChIKeyFYYJWMVSQAJVMG-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.46
Rot. Bonds2

About 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid

3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid (PubChem CID 69398706) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid
PubChem CID69398706
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid
SMILESN#CC(=CC1CCN2CCCc3cccc1c32)C(=O)O
InChIInChI=1S/C16H16N2O2/c17-10-13(16(19)20)9-12-6-8-18-7-2-4-11-3-1-5-14(12)15(11)18/h1,3,5,9,12H,2,4,6-8H2,(H,19,20)
InChIKeyFYYJWMVSQAJVMG-UHFFFAOYSA-N
XLogP2.46
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid (CID 69398706) is 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid is N#CC(=CC1CCN2CCCc3cccc1c32)C(=O)O.
What is the InChIKey of 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid?
The InChIKey is FYYJWMVSQAJVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-10-13(16(19)20)9-12-6-8-18-7-2-4-11-3-1-5-14(12)15(11)18/h1,3,5,9,12H,2,4,6-8H2,(H,19,20).
What are the key properties of 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid?
3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid has a molecular weight of 268.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 69398706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).