oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran]

C21H19NO5 — CID 15917464

IUPACoxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran]
SMILESC#CCN1Cc2ccccc2C2(Cc3ccccc3O2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H17NO.C2H2O4/c1-2-11-20-13-16-8-3-5-9-17(16)19(14-20)12-15-7-4-6-10-18(15)21-19;3-1(4)2(5)6/h1,3-10H,11-14H2;(H,3,4)(H,5,6)
InChIKeyQHVBIXSEPIFLJK-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.12
Rot. Bonds1

About oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran]

oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran] (PubChem CID 15917464) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran].

Molecular Properties

Compound Nameoxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran]
PubChem CID15917464
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nameoxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran]
SMILESC#CCN1Cc2ccccc2C2(Cc3ccccc3O2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H17NO.C2H2O4/c1-2-11-20-13-16-8-3-5-9-17(16)19(14-20)12-15-7-4-6-10-18(15)21-19;3-1(4)2(5)6/h1,3-10H,11-14H2;(H,3,4)(H,5,6)
InChIKeyQHVBIXSEPIFLJK-UHFFFAOYSA-N
XLogP2.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran]?
The IUPAC name of oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran] (CID 15917464) is oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran].
What is the SMILES notation for oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran]?
The canonical SMILES for oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran] is C#CCN1Cc2ccccc2C2(Cc3ccccc3O2)C1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran]?
The InChIKey is QHVBIXSEPIFLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO.C2H2O4/c1-2-11-20-13-16-8-3-5-9-17(16)19(14-20)12-15-7-4-6-10-18(15)21-19;3-1(4)2(5)6/h1,3-10H,11-14H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran]?
oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran] has a molecular weight of 365.39 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,2'-3H-1-benzofuran] is sourced from PubChem (CID 15917464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).