1H-phenalene;prop-2-ynoic acid

C16H12O2 — CID 174671367

IUPAC1H-phenalene;prop-2-ynoic acid
SMILESC#CC(=O)O.C1=Cc2cccc3cccc(c23)C1
InChIInChI=1S/C13H10.C3H2O2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2-3(4)5/h1-8H,9H2;1H,(H,4,5)
InChIKeyQUJIKNBUNREYGN-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.11
Rot. Bonds

About 1H-phenalene;prop-2-ynoic acid

1H-phenalene;prop-2-ynoic acid (PubChem CID 174671367) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1H-phenalene;prop-2-ynoic acid.

Molecular Properties

Compound Name1H-phenalene;prop-2-ynoic acid
PubChem CID174671367
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name1H-phenalene;prop-2-ynoic acid
SMILESC#CC(=O)O.C1=Cc2cccc3cccc(c23)C1
InChIInChI=1S/C13H10.C3H2O2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2-3(4)5/h1-8H,9H2;1H,(H,4,5)
InChIKeyQUJIKNBUNREYGN-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-phenalene;prop-2-ynoic acid?
The IUPAC name of 1H-phenalene;prop-2-ynoic acid (CID 174671367) is 1H-phenalene;prop-2-ynoic acid.
What is the SMILES notation for 1H-phenalene;prop-2-ynoic acid?
The canonical SMILES for 1H-phenalene;prop-2-ynoic acid is C#CC(=O)O.C1=Cc2cccc3cccc(c23)C1.
What is the InChIKey of 1H-phenalene;prop-2-ynoic acid?
The InChIKey is QUJIKNBUNREYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C3H2O2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2-3(4)5/h1-8H,9H2;1H,(H,4,5).
What are the key properties of 1H-phenalene;prop-2-ynoic acid?
1H-phenalene;prop-2-ynoic acid has a molecular weight of 236.27 g/mol, XLogP of 3.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-phenalene;prop-2-ynoic acid is sourced from PubChem (CID 174671367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).