acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate

C23H15IN2O4 — CID 139191351

IUPACacetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate
SMILESCC#N.COC(=O)c1ccccc1-c1c(I)cnc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12INO4.C2H3N/c1-27-21(26)14-9-5-2-6-11(14)16-15(22)10-23-18-17(16)19(24)12-7-3-4-8-13(12)20(18)25;1-2-3/h2-10H,1H3;1H3
InChIKeyVQJXNVSKHIILIN-UHFFFAOYSA-N
MW510.29 g/mol
LogP4.45
Rot. Bonds2

About acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate

acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate (PubChem CID 139191351) has the molecular formula C23H15IN2O4 and a molecular weight of 510.29 g/mol. Its IUPAC name is acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate.

Molecular Properties

Compound Nameacetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate
PubChem CID139191351
Molecular FormulaC23H15IN2O4
Molecular Weight510.29 g/mol
Exact Mass510.01
IUPAC Nameacetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate
SMILESCC#N.COC(=O)c1ccccc1-c1c(I)cnc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12INO4.C2H3N/c1-27-21(26)14-9-5-2-6-11(14)16-15(22)10-23-18-17(16)19(24)12-7-3-4-8-13(12)20(18)25;1-2-3/h2-10H,1H3;1H3
InChIKeyVQJXNVSKHIILIN-UHFFFAOYSA-N
XLogP4.45
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.29
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate?
The IUPAC name of acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate (CID 139191351) is acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate.
What is the SMILES notation for acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate?
The canonical SMILES for acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate is CC#N.COC(=O)c1ccccc1-c1c(I)cnc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate?
The InChIKey is VQJXNVSKHIILIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12INO4.C2H3N/c1-27-21(26)14-9-5-2-6-11(14)16-15(22)10-23-18-17(16)19(24)12-7-3-4-8-13(12)20(18)25;1-2-3/h2-10H,1H3;1H3.
What are the key properties of acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate?
acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate has a molecular weight of 510.29 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;methyl 2-(3-iodo-5,10-dioxobenzo[g]quinolin-4-yl)benzoate is sourced from PubChem (CID 139191351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).