6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid

C11H7ClO5 — CID 89307657

IUPAC6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)c(CO)cc2oc1=O
InChIInChI=1S/C11H7ClO5/c12-8-2-5-1-7(10(14)15)11(16)17-9(5)3-6(8)4-13/h1-3,13H,4H2,(H,14,15)
InChIKeyFMMRYWOFPXJYLI-UHFFFAOYSA-N
MW254.62 g/mol
LogP1.64
Rot. Bonds2

About 6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid

6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid (PubChem CID 89307657) has the molecular formula C11H7ClO5 and a molecular weight of 254.62 g/mol. Its IUPAC name is 6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
PubChem CID89307657
Molecular FormulaC11H7ClO5
Molecular Weight254.62 g/mol
Exact Mass254.00
IUPAC Name6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)c(CO)cc2oc1=O
InChIInChI=1S/C11H7ClO5/c12-8-2-5-1-7(10(14)15)11(16)17-9(5)3-6(8)4-13/h1-3,13H,4H2,(H,14,15)
InChIKeyFMMRYWOFPXJYLI-UHFFFAOYSA-N
XLogP1.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.62
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-ethoxy-2-oxochromene-3-carboxylic acid
CID 102543472
6-chloro-7-(2-methylpropoxy)-2-oxochromene-3-carboxylic acid
CID 102543476
7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
CID 89307661
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
2-oxochromene-3,6-dicarboxylic acid
CID 22966
6,7-dichloro-8-hydroxy-2-oxochromene-3-carboxylic acid
CID 146635487
2-oxochromene-3-carboxylic acid
CID 161011590
3-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 92845763
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 23085549
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
CID 121295088

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid (CID 89307657) is 6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid is O=C(O)c1cc2cc(Cl)c(CO)cc2oc1=O.
What is the InChIKey of 6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid?
The InChIKey is FMMRYWOFPXJYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO5/c12-8-2-5-1-7(10(14)15)11(16)17-9(5)3-6(8)4-13/h1-3,13H,4H2,(H,14,15).
What are the key properties of 6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid?
6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid has a molecular weight of 254.62 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 89307657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).