9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide

C13H6ClNO6 — CID 102329975

IUPAC9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide
SMILESNC(=O)c1c(O)c2c(=O)oc3ccc(Cl)cc3c2oc1=O
InChIInChI=1S/C13H6ClNO6/c14-4-1-2-6-5(3-4)10-7(12(18)20-6)9(16)8(11(15)17)13(19)21-10/h1-3,16H,(H2,15,17)
InChIKeyZFCKPQSXHNVFJZ-UHFFFAOYSA-N
MW307.65 g/mol
LogP1.36
Rot. Bonds1

About 9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide

9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide (PubChem CID 102329975) has the molecular formula C13H6ClNO6 and a molecular weight of 307.65 g/mol. Its IUPAC name is 9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide.

Molecular Properties

Compound Name9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide
PubChem CID102329975
Molecular FormulaC13H6ClNO6
Molecular Weight307.65 g/mol
Exact Mass306.99
IUPAC Name9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide
SMILESNC(=O)c1c(O)c2c(=O)oc3ccc(Cl)cc3c2oc1=O
InChIInChI=1S/C13H6ClNO6/c14-4-1-2-6-5(3-4)10-7(12(18)20-6)9(16)8(11(15)17)13(19)21-10/h1-3,16H,(H2,15,17)
InChIKeyZFCKPQSXHNVFJZ-UHFFFAOYSA-N
XLogP1.36
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.65
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide
CID 102329972
9-chloro-4-hydroxypyrano[3,2-c]chromene-2,5-dione
CID 54705919
3-acetyl-4-hydroxy-9-methylpyrano[3,2-c]chromene-2,5-dione
CID 155521439
2-chloro-10-fluoro-8,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
CID 132547250
4,7-dihydroxy-2-oxochromene-3-carboxamide
CID 54698717
3,8-dichloro-2-phenylfuro[3,2-c]chromen-4-one
CID 24905989
sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one
CID 54710981
methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678009
sodium;6-chloro-4-hydroxy-3-nitrochromen-2-one;hydride
CID 173461461
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108
6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one
CID 54678507
6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid
CID 19105284

Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide?
The IUPAC name of 9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide (CID 102329975) is 9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide.
What is the SMILES notation for 9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide?
The canonical SMILES for 9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide is NC(=O)c1c(O)c2c(=O)oc3ccc(Cl)cc3c2oc1=O.
What is the InChIKey of 9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide?
The InChIKey is ZFCKPQSXHNVFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClNO6/c14-4-1-2-6-5(3-4)10-7(12(18)20-6)9(16)8(11(15)17)13(19)21-10/h1-3,16H,(H2,15,17).
What are the key properties of 9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide?
9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide has a molecular weight of 307.65 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide is sourced from PubChem (CID 102329975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).