1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid

C17H19NO5 — CID 162339346

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C4H4O4/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;5-3(6)1-2-4(7)8/h1-4,8,10,13-15H,5-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDAVATSQKZCKYNH-BTJKTKAUSA-N
MW317.34 g/mol
LogP-0.20
Rot. Bonds2

About 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid (PubChem CID 162339346) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid
PubChem CID162339346
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C4H4O4/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;5-3(6)1-2-4(7)8/h1-4,8,10,13-15H,5-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDAVATSQKZCKYNH-BTJKTKAUSA-N
XLogP-0.20
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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;(Z)-but-2-enedioic acid?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid (CID 162339346) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid?
The InChIKey is DAVATSQKZCKYNH-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H15NO.C4H4O4/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;5-3(6)1-2-4(7)8/h1-4,8,10,13-15H,5-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid?
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;(Z)-but-2-enedioic acid has a molecular weight of 317.34 g/mol, XLogP of -0.20, 2 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;(Z)-but-2-enedioic acid is sourced from PubChem (CID 162339346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).