2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid

C16H12O4 — CID 51062995

IUPAC2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid
SMILESO=C(O)C(=O)C1CCc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C16H12O4/c17-14-12-6-5-9-3-1-2-4-10(9)11(12)7-8-13(14)15(18)16(19)20/h1-6,13H,7-8H2,(H,19,20)
InChIKeyBKKXZYPLANBZME-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.24
Rot. Bonds2

About 2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid

2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid (PubChem CID 51062995) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid
PubChem CID51062995
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid
SMILESO=C(O)C(=O)C1CCc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C16H12O4/c17-14-12-6-5-9-3-1-2-4-10(9)11(12)7-8-13(14)15(18)16(19)20/h1-6,13H,7-8H2,(H,19,20)
InChIKeyBKKXZYPLANBZME-UHFFFAOYSA-N
XLogP2.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid?
The IUPAC name of 2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid (CID 51062995) is 2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid is O=C(O)C(=O)C1CCc2c(ccc3ccccc23)C1=O.
What is the InChIKey of 2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid?
The InChIKey is BKKXZYPLANBZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-14-12-6-5-9-3-1-2-4-10(9)11(12)7-8-13(14)15(18)16(19)20/h1-6,13H,7-8H2,(H,19,20).
What are the key properties of 2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid?
2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid has a molecular weight of 268.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(1-oxo-3,4-dihydro-2H-phenanthren-2-yl)acetic acid is sourced from PubChem (CID 51062995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).