hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride

C40H25ClN2O7 — CID 162035103

IUPAChydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride
SMILESCl.NO.O=C1OC(=O)c2ccc(C#Cc3ccccc3)c3cccc1c23.O=C1c2cccc3c(C#Cc4ccccc4)ccc(c23)C(=O)N1O
InChIInChI=1S/C20H11NO3.C20H10O3.ClH.H3NO/c22-19-16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(23)21(19)24;21-19-16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(22)23-19;;1-2/h1-8,11-12,24H;1-8,11-12H;1H;2H,1H2
InChIKeyLKCHHYUAWYDOPB-UHFFFAOYSA-N
MW681.10 g/mol
LogP6.53
Rot. Bonds

About hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride

hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride (PubChem CID 162035103) has the molecular formula C40H25ClN2O7 and a molecular weight of 681.10 g/mol. Its IUPAC name is hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride.

Molecular Properties

Compound Namehydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride
PubChem CID162035103
Molecular FormulaC40H25ClN2O7
Molecular Weight681.10 g/mol
Exact Mass680.14
IUPAC Namehydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride
SMILESCl.NO.O=C1OC(=O)c2ccc(C#Cc3ccccc3)c3cccc1c23.O=C1c2cccc3c(C#Cc4ccccc4)ccc(c23)C(=O)N1O
InChIInChI=1S/C20H11NO3.C20H10O3.ClH.H3NO/c22-19-16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(23)21(19)24;21-19-16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(22)23-19;;1-2/h1-8,11-12,24H;1-8,11-12H;1H;2H,1H2
InChIKeyLKCHHYUAWYDOPB-UHFFFAOYSA-N
XLogP6.53
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride?
The IUPAC name of hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride (CID 162035103) is hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride.
What is the SMILES notation for hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride?
The canonical SMILES for hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride is Cl.NO.O=C1OC(=O)c2ccc(C#Cc3ccccc3)c3cccc1c23.O=C1c2cccc3c(C#Cc4ccccc4)ccc(c23)C(=O)N1O.
What is the InChIKey of hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride?
The InChIKey is LKCHHYUAWYDOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO3.C20H10O3.ClH.H3NO/c22-19-16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(23)21(19)24;21-19-16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(22)23-19;;1-2/h1-8,11-12,24H;1-8,11-12H;1H;2H,1H2.
What are the key properties of hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride?
hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride has a molecular weight of 681.10 g/mol, XLogP of 6.53, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride is sourced from PubChem (CID 162035103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).