2-oxo-2-phenanthren-1-ylacetic acid

C16H10O3 — CID 87124350

IUPAC2-oxo-2-phenanthren-1-ylacetic acid
SMILESO=C(O)C(=O)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C16H10O3/c17-15(16(18)19)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,18,19)
InChIKeyOMFBMLURCRIMIS-UHFFFAOYSA-N
MW250.25 g/mol
LogP3.26
Rot. Bonds2

About 2-oxo-2-phenanthren-1-ylacetic acid

2-oxo-2-phenanthren-1-ylacetic acid (PubChem CID 87124350) has the molecular formula C16H10O3 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-oxo-2-phenanthren-1-ylacetic acid.

Molecular Properties

Compound Name2-oxo-2-phenanthren-1-ylacetic acid
PubChem CID87124350
Molecular FormulaC16H10O3
Molecular Weight250.25 g/mol
Exact Mass250.06
IUPAC Name2-oxo-2-phenanthren-1-ylacetic acid
SMILESO=C(O)C(=O)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C16H10O3/c17-15(16(18)19)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,18,19)
InChIKeyOMFBMLURCRIMIS-UHFFFAOYSA-N
XLogP3.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-chrysen-6-yl-2-oxoacetic acid
CID 122213993
acetic acid;chrysene
CID 175201446
N,N-dimethylchrysene-1-carboxamide
CID 140682617
1,3-dinaphthalen-1-ylpropane-1,2,3-trione
CID 67892351
ethyl chrysene-1-carboxylate
CID 86251232
2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
2-(4-hydroxynaphthalen-1-yl)-2-oxoacetic acid
CID 24973228
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
chrysene;iron
CID 157379031
1-naphthalen-1-ylbutane-1,2-dione
CID 139265593
3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid
CID 141397623
ethene;picene
CID 175286520

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-phenanthren-1-ylacetic acid?
The IUPAC name of 2-oxo-2-phenanthren-1-ylacetic acid (CID 87124350) is 2-oxo-2-phenanthren-1-ylacetic acid.
What is the SMILES notation for 2-oxo-2-phenanthren-1-ylacetic acid?
The canonical SMILES for 2-oxo-2-phenanthren-1-ylacetic acid is O=C(O)C(=O)c1cccc2c1ccc1ccccc12.
What is the InChIKey of 2-oxo-2-phenanthren-1-ylacetic acid?
The InChIKey is OMFBMLURCRIMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O3/c17-15(16(18)19)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,18,19).
What are the key properties of 2-oxo-2-phenanthren-1-ylacetic acid?
2-oxo-2-phenanthren-1-ylacetic acid has a molecular weight of 250.25 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-phenanthren-1-ylacetic acid is sourced from PubChem (CID 87124350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).