2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride

C38H26Cl4N6O10S — CID 157348006

IUPAC2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride
SMILESCOC(=O)c1ccnc(-c2cc(C(C)=O)ccn2)c1.O=C(Cl)c1ccnc(-c2cc(C(=O)Cl)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=S(Cl)Cl
InChIInChI=1S/C14H12N2O3.C12H6Cl2N2O2.C12H8N2O4.Cl2OS/c1-9(17)10-3-5-15-12(7-10)13-8-11(4-6-16-13)14(18)19-2;13-11(17)7-1-3-15-9(5-7)10-6-8(12(14)18)2-4-16-10;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;1-4(2)3/h3-8H,1-2H3;1-6H;1-6H,(H,15,16)(H,17,18);
InChIKeyBHEVAMQHDPGJDZ-UHFFFAOYSA-N
MW900.54 g/mol
LogP7.62
Rot. Bonds9

About 2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride

2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride (PubChem CID 157348006) has the molecular formula C38H26Cl4N6O10S and a molecular weight of 900.54 g/mol. Its IUPAC name is 2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride.

Molecular Properties

Compound Name2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride
PubChem CID157348006
Molecular FormulaC38H26Cl4N6O10S
Molecular Weight900.54 g/mol
Exact Mass898.02
IUPAC Name2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride
SMILESCOC(=O)c1ccnc(-c2cc(C(C)=O)ccn2)c1.O=C(Cl)c1ccnc(-c2cc(C(=O)Cl)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=S(Cl)Cl
InChIInChI=1S/C14H12N2O3.C12H6Cl2N2O2.C12H8N2O4.Cl2OS/c1-9(17)10-3-5-15-12(7-10)13-8-11(4-6-16-13)14(18)19-2;13-11(17)7-1-3-15-9(5-7)10-6-8(12(14)18)2-4-16-10;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;1-4(2)3/h3-8H,1-2H3;1-6H;1-6H,(H,15,16)(H,17,18);
InChIKeyBHEVAMQHDPGJDZ-UHFFFAOYSA-N
XLogP7.62
TPSA246.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.54
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride?
The IUPAC name of 2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride (CID 157348006) is 2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride.
What is the SMILES notation for 2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride?
The canonical SMILES for 2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride is COC(=O)c1ccnc(-c2cc(C(C)=O)ccn2)c1.O=C(Cl)c1ccnc(-c2cc(C(=O)Cl)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=S(Cl)Cl.
What is the InChIKey of 2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride?
The InChIKey is BHEVAMQHDPGJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3.C12H6Cl2N2O2.C12H8N2O4.Cl2OS/c1-9(17)10-3-5-15-12(7-10)13-8-11(4-6-16-13)14(18)19-2;13-11(17)7-1-3-15-9(5-7)10-6-8(12(14)18)2-4-16-10;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;1-4(2)3/h3-8H,1-2H3;1-6H;1-6H,(H,15,16)(H,17,18);.
What are the key properties of 2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride?
2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride has a molecular weight of 900.54 g/mol, XLogP of 7.62, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbonochloridoyl-2-pyridinyl)pyridine-4-carbonyl chloride;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-(4-acetyl-2-pyridinyl)pyridine-4-carboxylate;thionyl dichloride is sourced from PubChem (CID 157348006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).