6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione

C18H15NO3 — CID 122533858

IUPAC6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
SMILESCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(O)C2=O
InChIInChI=1S/C18H15NO3/c1-2-3-4-5-7-12-10-11-15-16-13(12)8-6-9-14(16)17(20)19(22)18(15)21/h6,8-11,22H,2-4H2,1H3
InChIKeyHNTNDXFHJNYTNP-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.37
Rot. Bonds2

About 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione

6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione (PubChem CID 122533858) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
PubChem CID122533858
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
SMILESCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(O)C2=O
InChIInChI=1S/C18H15NO3/c1-2-3-4-5-7-12-10-11-15-16-13(12)8-6-9-14(16)17(20)19(22)18(15)21/h6,8-11,22H,2-4H2,1H3
InChIKeyHNTNDXFHJNYTNP-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione (CID 122533858) is 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione is CCCCC#Cc1ccc2c3c(cccc13)C(=O)N(O)C2=O.
What is the InChIKey of 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is HNTNDXFHJNYTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-2-3-4-5-7-12-10-11-15-16-13(12)8-6-9-14(16)17(20)19(22)18(15)21/h6,8-11,22H,2-4H2,1H3.
What are the key properties of 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione?
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 293.32 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 122533858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).