6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide

C13H12ClNO5 — CID 25147140

IUPAC6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCC(O)CO)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C13H12ClNO5/c14-8-1-2-11-7(3-8)4-10(13(19)20-11)12(18)15-5-9(17)6-16/h1-4,9,16-17H,5-6H2,(H,15,18)
InChIKeyFFXPXRIOMIGORD-UHFFFAOYSA-N
MW297.69 g/mol
LogP0.53
Rot. Bonds4

About 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide

6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide (PubChem CID 25147140) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide
PubChem CID25147140
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCC(O)CO)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C13H12ClNO5/c14-8-1-2-11-7(3-8)4-10(13(19)20-11)12(18)15-5-9(17)6-16/h1-4,9,16-17H,5-6H2,(H,15,18)
InChIKeyFFXPXRIOMIGORD-UHFFFAOYSA-N
XLogP0.53
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide 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 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide (CID 25147140) is 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide is O=C(NCC(O)CO)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide?
The InChIKey is FFXPXRIOMIGORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5/c14-8-1-2-11-7(3-8)4-10(13(19)20-11)12(18)15-5-9(17)6-16/h1-4,9,16-17H,5-6H2,(H,15,18).
What are the key properties of 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide?
6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide has a molecular weight of 297.69 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,3-dihydroxypropyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 25147140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).