6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate

C18H12Cl2N2O4 — CID 87954939

IUPAC6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate
SMILESO=C(O)c1ccc(Cl)nc1.O=C(Oc1ccccc1)c1ccc(Cl)nc1
InChIInChI=1S/C12H8ClNO2.C6H4ClNO2/c13-11-7-6-9(8-14-11)12(15)16-10-4-2-1-3-5-10;7-5-2-1-4(3-8-5)6(9)10/h1-8H;1-3H,(H,9,10)
InChIKeyBKYMFLJJVVWABP-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.39
Rot. Bonds3

About 6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate

6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate (PubChem CID 87954939) has the molecular formula C18H12Cl2N2O4 and a molecular weight of 391.21 g/mol. Its IUPAC name is 6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate
PubChem CID87954939
Molecular FormulaC18H12Cl2N2O4
Molecular Weight391.21 g/mol
Exact Mass390.02
IUPAC Name6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate
SMILESO=C(O)c1ccc(Cl)nc1.O=C(Oc1ccccc1)c1ccc(Cl)nc1
InChIInChI=1S/C12H8ClNO2.C6H4ClNO2/c13-11-7-6-9(8-14-11)12(15)16-10-4-2-1-3-5-10;7-5-2-1-4(3-8-5)6(9)10/h1-8H;1-3H,(H,9,10)
InChIKeyBKYMFLJJVVWABP-UHFFFAOYSA-N
XLogP4.39
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 6-fluoropyridine-3-carboxylate
CID 145020891
6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;hydrochloride
CID 158925044
[4-(thiophene-2-carbonylamino)phenyl] 6-chloropyridine-3-carboxylate
CID 30250811
(1-oxo-1-phenylpropan-2-yl) 6-chloropyridine-3-carboxylate
CID 55313890
1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone
CID 161154288
chloromethyl 6-chloropyridine-3-carboxylate
CID 22459863
(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
CID 18225999
(6-chloro-3-pyridinyl)-[4-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 53150688
phenyl 4-tert-butylbenzoate
CID 733785
phenyl benzoate;sulfuryl dichloride
CID 162241119
(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395709
(6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate
CID 19765892

Frequently Asked Questions

What is the IUPAC name of 6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate?
The IUPAC name of 6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate (CID 87954939) is 6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for 6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for 6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate is O=C(O)c1ccc(Cl)nc1.O=C(Oc1ccccc1)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate?
The InChIKey is BKYMFLJJVVWABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2.C6H4ClNO2/c13-11-7-6-9(8-14-11)12(15)16-10-4-2-1-3-5-10;7-5-2-1-4(3-8-5)6(9)10/h1-8H;1-3H,(H,9,10).
What are the key properties of 6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate?
6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate has a molecular weight of 391.21 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 87954939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).