2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid

C15H17NO5 — CID 68682862

IUPAC2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC12CC(O)CCC1NCc1ccccc12
InChIInChI=1S/C15H17NO5/c17-10-5-6-12-15(7-10,21-14(20)13(18)19)11-4-2-1-3-9(11)8-16-12/h1-4,10,12,16-17H,5-8H2,(H,18,19)
InChIKeyJKXIZMBNSBEPBI-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.53
Rot. Bonds1

About 2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid

2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid (PubChem CID 68682862) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid
PubChem CID68682862
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC12CC(O)CCC1NCc1ccccc12
InChIInChI=1S/C15H17NO5/c17-10-5-6-12-15(7-10,21-14(20)13(18)19)11-4-2-1-3-9(11)8-16-12/h1-4,10,12,16-17H,5-8H2,(H,18,19)
InChIKeyJKXIZMBNSBEPBI-UHFFFAOYSA-N
XLogP0.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid?
The IUPAC name of 2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid (CID 68682862) is 2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid?
The canonical SMILES for 2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid is O=C(O)C(=O)OC12CC(O)CCC1NCc1ccccc12.
What is the InChIKey of 2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid?
The InChIKey is JKXIZMBNSBEPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c17-10-5-6-12-15(7-10,21-14(20)13(18)19)11-4-2-1-3-9(11)8-16-12/h1-4,10,12,16-17H,5-8H2,(H,18,19).
What are the key properties of 2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid?
2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid has a molecular weight of 291.30 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2,3,4,4a,5,6-hexahydro-1H-phenanthridin-10b-yl)oxy]-2-oxoacetic acid is sourced from PubChem (CID 68682862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).