6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride

C13H11BrCl4NO3P — CID 160654667

IUPAC6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride
SMILESO=Cc1cn(CCCCl)c(=O)c2ccc(Br)cc12.O=P(Cl)(Cl)Cl
InChIInChI=1S/C13H11BrClNO2.Cl3OP/c14-10-2-3-11-12(6-10)9(8-17)7-16(13(11)18)5-1-4-15;1-5(2,3)4/h2-3,6-8H,1,4-5H2;
InChIKeyRKWSRKYWJSGSKS-UHFFFAOYSA-N
MW481.93 g/mol
LogP6.02
Rot. Bonds4

About 6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride

6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride (PubChem CID 160654667) has the molecular formula C13H11BrCl4NO3P and a molecular weight of 481.93 g/mol. Its IUPAC name is 6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride.

Molecular Properties

Compound Name6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride
PubChem CID160654667
Molecular FormulaC13H11BrCl4NO3P
Molecular Weight481.93 g/mol
Exact Mass478.84
IUPAC Name6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride
SMILESO=Cc1cn(CCCCl)c(=O)c2ccc(Br)cc12.O=P(Cl)(Cl)Cl
InChIInChI=1S/C13H11BrClNO2.Cl3OP/c14-10-2-3-11-12(6-10)9(8-17)7-16(13(11)18)5-1-4-15;1-5(2,3)4/h2-3,6-8H,1,4-5H2;
InChIKeyRKWSRKYWJSGSKS-UHFFFAOYSA-N
XLogP6.02
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride?
The IUPAC name of 6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride (CID 160654667) is 6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride.
What is the SMILES notation for 6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride?
The canonical SMILES for 6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride is O=Cc1cn(CCCCl)c(=O)c2ccc(Br)cc12.O=P(Cl)(Cl)Cl.
What is the InChIKey of 6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride?
The InChIKey is RKWSRKYWJSGSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2.Cl3OP/c14-10-2-3-11-12(6-10)9(8-17)7-16(13(11)18)5-1-4-15;1-5(2,3)4/h2-3,6-8H,1,4-5H2;.
What are the key properties of 6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride?
6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride has a molecular weight of 481.93 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride is sourced from PubChem (CID 160654667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).