(3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate

C15H8ClNO4 — CID 734291

IUPAC(3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1cccnc1
InChIInChI=1S/C15H8ClNO4/c16-12-8-20-13-6-10(3-4-11(13)14(12)18)21-15(19)9-2-1-5-17-7-9/h1-8H
InChIKeyGRHXXKCHHCUXPV-UHFFFAOYSA-N
MW301.69 g/mol
LogP3.06
Rot. Bonds2

About (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate

(3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate (PubChem CID 734291) has the molecular formula C15H8ClNO4 and a molecular weight of 301.69 g/mol. Its IUPAC name is (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate
PubChem CID734291
Molecular FormulaC15H8ClNO4
Molecular Weight301.69 g/mol
Exact Mass301.01
IUPAC Name(3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1cccnc1
InChIInChI=1S/C15H8ClNO4/c16-12-8-20-13-6-10(3-4-11(13)14(12)18)21-15(19)9-2-1-5-17-7-9/h1-8H
InChIKeyGRHXXKCHHCUXPV-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': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate 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 (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate?
The IUPAC name of (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate (CID 734291) is (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate.
What is the SMILES notation for (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate?
The canonical SMILES for (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate is O=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1cccnc1.
What is the InChIKey of (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate?
The InChIKey is GRHXXKCHHCUXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNO4/c16-12-8-20-13-6-10(3-4-11(13)14(12)18)21-15(19)9-2-1-5-17-7-9/h1-8H.
What are the key properties of (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate?
(3-chloro-4-oxochromen-7-yl) pyridine-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 (3-chloro-4-oxochromen-7-yl) pyridine-3-carboxylate is sourced from PubChem (CID 734291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).