(2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate

C15H8ClNO4 — CID 900989

IUPAC(2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate
SMILESO=C(Oc1cc(=O)oc2ccccc12)c1cccnc1Cl
InChIInChI=1S/C15H8ClNO4/c16-14-10(5-3-7-17-14)15(19)21-12-8-13(18)20-11-6-2-1-4-9(11)12/h1-8H
InChIKeyJPKAQKQEQUIEHR-UHFFFAOYSA-N
MW301.69 g/mol
LogP3.06
Rot. Bonds2

About (2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate

(2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate (PubChem CID 900989) has the molecular formula C15H8ClNO4 and a molecular weight of 301.69 g/mol. Its IUPAC name is (2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate
PubChem CID900989
Molecular FormulaC15H8ClNO4
Molecular Weight301.69 g/mol
Exact Mass301.01
IUPAC Name(2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate
SMILESO=C(Oc1cc(=O)oc2ccccc12)c1cccnc1Cl
InChIInChI=1S/C15H8ClNO4/c16-14-10(5-3-7-17-14)15(19)21-12-8-13(18)20-11-6-2-1-4-9(11)12/h1-8H
InChIKeyJPKAQKQEQUIEHR-UHFFFAOYSA-N
XLogP3.06
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Etofibrate
CID 65777
Ronifibrate
CID 68671
2-Phenoxynicotinic acid
CID 123450
Binifibrate
CID 68884
3-Pyridinecarboxylic acid, 2-phenoxy-, methyl ester
CID 215890
Nicotinic acid, 3-methylphenyl ester
CID 532681
4-Methoxyphenyl nicotinate
CID 532682
Pyridin-3-yl 3-chlorobenzoate
CID 943638
2-(4-Chlorophenoxy)nicotinic acid
CID 609454
4-Methylphenyl pyridine-3-carboxylate
CID 735961
Phenyl 3-pyridinecarboxylate
CID 77018
Phenyl 2-phenoxynicotinate
CID 2797686

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate?
The IUPAC name of (2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate (CID 900989) is (2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate?
The canonical SMILES for (2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate is O=C(Oc1cc(=O)oc2ccccc12)c1cccnc1Cl.
What is the InChIKey of (2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate?
The InChIKey is JPKAQKQEQUIEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNO4/c16-14-10(5-3-7-17-14)15(19)21-12-8-13(18)20-11-6-2-1-4-9(11)12/h1-8H.
What are the key properties of (2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate?
(2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate has a molecular weight of 301.69 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-4-yl) 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 900989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).