(1,4-dichloroisoquinoline-7-carbonyl)chloranium

C10H5Cl3NO+ — CID 142075203

IUPAC(1,4-dichloroisoquinoline-7-carbonyl)chloranium
SMILESO=C([ClH+])c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C10H5Cl3NO/c11-8-4-14-9(12)7-3-5(10(13)15)1-2-6(7)8/h1-4,13H/q+1
InChIKeyDGMDDKGLNYAUHK-UHFFFAOYSA-N
MW261.51 g/mol
LogP2.96
Rot. Bonds1

About (1,4-dichloroisoquinoline-7-carbonyl)chloranium

(1,4-dichloroisoquinoline-7-carbonyl)chloranium (PubChem CID 142075203) has the molecular formula C10H5Cl3NO+ and a molecular weight of 261.51 g/mol. Its IUPAC name is (1,4-dichloroisoquinoline-7-carbonyl)chloranium.

Molecular Properties

Compound Name(1,4-dichloroisoquinoline-7-carbonyl)chloranium
PubChem CID142075203
Molecular FormulaC10H5Cl3NO+
Molecular Weight261.51 g/mol
Exact Mass259.94
IUPAC Name(1,4-dichloroisoquinoline-7-carbonyl)chloranium
SMILESO=C([ClH+])c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C10H5Cl3NO/c11-8-4-14-9(12)7-3-5(10(13)15)1-2-6(7)8/h1-4,13H/q+1
InChIKeyDGMDDKGLNYAUHK-UHFFFAOYSA-N
XLogP2.96
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,4-dichloroisoquinoline-7-carbonyl)chloranium?
The IUPAC name of (1,4-dichloroisoquinoline-7-carbonyl)chloranium (CID 142075203) is (1,4-dichloroisoquinoline-7-carbonyl)chloranium.
What is the SMILES notation for (1,4-dichloroisoquinoline-7-carbonyl)chloranium?
The canonical SMILES for (1,4-dichloroisoquinoline-7-carbonyl)chloranium is O=C([ClH+])c1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of (1,4-dichloroisoquinoline-7-carbonyl)chloranium?
The InChIKey is DGMDDKGLNYAUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3NO/c11-8-4-14-9(12)7-3-5(10(13)15)1-2-6(7)8/h1-4,13H/q+1.
What are the key properties of (1,4-dichloroisoquinoline-7-carbonyl)chloranium?
(1,4-dichloroisoquinoline-7-carbonyl)chloranium has a molecular weight of 261.51 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dichloroisoquinoline-7-carbonyl)chloranium is sourced from PubChem (CID 142075203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).