6-chloro-7-hydroxy-4-propylchromen-2-one

C12H11ClO3 — CID 5413899

IUPAC6-chloro-7-hydroxy-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C12H11ClO3/c1-2-3-7-4-12(15)16-11-6-10(14)9(13)5-8(7)11/h4-6,14H,2-3H2,1H3
InChIKeyIWVJNZCCZUEDEM-UHFFFAOYSA-N
MW238.67 g/mol
LogP3.10
Rot. Bonds2

About 6-chloro-7-hydroxy-4-propylchromen-2-one

6-chloro-7-hydroxy-4-propylchromen-2-one (PubChem CID 5413899) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-4-propylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-4-propylchromen-2-one
PubChem CID5413899
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name6-chloro-7-hydroxy-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(O)c(Cl)cc12
InChIInChI=1S/C12H11ClO3/c1-2-3-7-4-12(15)16-11-6-10(14)9(13)5-8(7)11/h4-6,14H,2-3H2,1H3
InChIKeyIWVJNZCCZUEDEM-UHFFFAOYSA-N
XLogP3.10
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxy-4-propylchromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-4-propylchromen-2-one (CID 5413899) is 6-chloro-7-hydroxy-4-propylchromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-4-propylchromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(O)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-hydroxy-4-propylchromen-2-one?
The InChIKey is IWVJNZCCZUEDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-2-3-7-4-12(15)16-11-6-10(14)9(13)5-8(7)11/h4-6,14H,2-3H2,1H3.
What are the key properties of 6-chloro-7-hydroxy-4-propylchromen-2-one?
6-chloro-7-hydroxy-4-propylchromen-2-one has a molecular weight of 238.67 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-4-propylchromen-2-one is sourced from PubChem (CID 5413899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).