1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid

C15H17NO5 — CID 87539604

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C2H2O4/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;3-1(4)2(5)6/h1-4,8,10,13-15H,5-7H2;(H,3,4)(H,5,6)
InChIKeyBOGLZZVXGSXJJR-UHFFFAOYSA-N
MW291.30 g/mol
LogP-0.75
Rot. Bonds

About 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid (PubChem CID 87539604) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid
PubChem CID87539604
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C2H2O4/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;3-1(4)2(5)6/h1-4,8,10,13-15H,5-7H2;(H,3,4)(H,5,6)
InChIKeyBOGLZZVXGSXJJR-UHFFFAOYSA-N
XLogP-0.75
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid (CID 87539604) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid is O=C(O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid?
The InChIKey is BOGLZZVXGSXJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C2H2O4/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;3-1(4)2(5)6/h1-4,8,10,13-15H,5-7H2;(H,3,4)(H,5,6).
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid?
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid has a molecular weight of 291.30 g/mol, XLogP of -0.75, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;oxalic acid is sourced from PubChem (CID 87539604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).