3-phenazin-1-ylprop-2-ynoic acid

C15H8N2O2 — CID 97034335

IUPAC3-phenazin-1-ylprop-2-ynoic acid
SMILESO=C(O)C#Cc1cccc2nc3ccccc3nc12
InChIInChI=1S/C15H8N2O2/c18-14(19)9-8-10-4-3-7-13-15(10)17-12-6-2-1-5-11(12)16-13/h1-7H,(H,18,19)
InChIKeyZYORFIXVRMPVIZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.22
Rot. Bonds

About 3-phenazin-1-ylprop-2-ynoic acid

3-phenazin-1-ylprop-2-ynoic acid (PubChem CID 97034335) has the molecular formula C15H8N2O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-phenazin-1-ylprop-2-ynoic acid.

Molecular Properties

Compound Name3-phenazin-1-ylprop-2-ynoic acid
PubChem CID97034335
Molecular FormulaC15H8N2O2
Molecular Weight248.24 g/mol
Exact Mass248.06
IUPAC Name3-phenazin-1-ylprop-2-ynoic acid
SMILESO=C(O)C#Cc1cccc2nc3ccccc3nc12
InChIInChI=1S/C15H8N2O2/c18-14(19)9-8-10-4-3-7-13-15(10)17-12-6-2-1-5-11(12)16-13/h1-7H,(H,18,19)
InChIKeyZYORFIXVRMPVIZ-UHFFFAOYSA-N
XLogP2.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenazin-1-ylprop-2-ynoic acid?
The IUPAC name of 3-phenazin-1-ylprop-2-ynoic acid (CID 97034335) is 3-phenazin-1-ylprop-2-ynoic acid.
What is the SMILES notation for 3-phenazin-1-ylprop-2-ynoic acid?
The canonical SMILES for 3-phenazin-1-ylprop-2-ynoic acid is O=C(O)C#Cc1cccc2nc3ccccc3nc12.
What is the InChIKey of 3-phenazin-1-ylprop-2-ynoic acid?
The InChIKey is ZYORFIXVRMPVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O2/c18-14(19)9-8-10-4-3-7-13-15(10)17-12-6-2-1-5-11(12)16-13/h1-7H,(H,18,19).
What are the key properties of 3-phenazin-1-ylprop-2-ynoic acid?
3-phenazin-1-ylprop-2-ynoic acid has a molecular weight of 248.24 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenazin-1-ylprop-2-ynoic acid is sourced from PubChem (CID 97034335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).