2-tert-butyl-4-chloropyridine;phosphoryl trichloride

C9H12Cl4NOP — CID 87563896

IUPAC2-tert-butyl-4-chloropyridine;phosphoryl trichloride
SMILESCC(C)(C)c1cc(Cl)ccn1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C9H12ClN.Cl3OP/c1-9(2,3)8-6-7(10)4-5-11-8;1-5(2,3)4/h4-6H,1-3H3;
InChIKeyCZVXHQGZMQKIRC-UHFFFAOYSA-N
MW322.99 g/mol
LogP5.84
Rot. Bonds

About 2-tert-butyl-4-chloropyridine;phosphoryl trichloride

2-tert-butyl-4-chloropyridine;phosphoryl trichloride (PubChem CID 87563896) has the molecular formula C9H12Cl4NOP and a molecular weight of 322.99 g/mol. Its IUPAC name is 2-tert-butyl-4-chloropyridine;phosphoryl trichloride.

Molecular Properties

Compound Name2-tert-butyl-4-chloropyridine;phosphoryl trichloride
PubChem CID87563896
Molecular FormulaC9H12Cl4NOP
Molecular Weight322.99 g/mol
Exact Mass320.94
IUPAC Name2-tert-butyl-4-chloropyridine;phosphoryl trichloride
SMILESCC(C)(C)c1cc(Cl)ccn1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C9H12ClN.Cl3OP/c1-9(2,3)8-6-7(10)4-5-11-8;1-5(2,3)4/h4-6H,1-3H3;
InChIKeyCZVXHQGZMQKIRC-UHFFFAOYSA-N
XLogP5.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.99
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-chloropyridine;phosphoryl trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloropyridine;phosphoryl trichloride?
The IUPAC name of 2-tert-butyl-4-chloropyridine;phosphoryl trichloride (CID 87563896) is 2-tert-butyl-4-chloropyridine;phosphoryl trichloride.
What is the SMILES notation for 2-tert-butyl-4-chloropyridine;phosphoryl trichloride?
The canonical SMILES for 2-tert-butyl-4-chloropyridine;phosphoryl trichloride is CC(C)(C)c1cc(Cl)ccn1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 2-tert-butyl-4-chloropyridine;phosphoryl trichloride?
The InChIKey is CZVXHQGZMQKIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN.Cl3OP/c1-9(2,3)8-6-7(10)4-5-11-8;1-5(2,3)4/h4-6H,1-3H3;.
What are the key properties of 2-tert-butyl-4-chloropyridine;phosphoryl trichloride?
2-tert-butyl-4-chloropyridine;phosphoryl trichloride has a molecular weight of 322.99 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloropyridine;phosphoryl trichloride is sourced from PubChem (CID 87563896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).