6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one

C15H18ClNO3 — CID 5398465

IUPAC6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one
SMILESCCN(CC)Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIInChI=1S/C15H18ClNO3/c1-4-17(5-2)8-11-14(19)12(16)7-10-9(3)6-13(18)20-15(10)11/h6-7,19H,4-5,8H2,1-3H3
InChIKeyXSKHIIXXVBOHDC-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.30
Rot. Bonds4

About 6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one

6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one (PubChem CID 5398465) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one
PubChem CID5398465
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one
SMILESCCN(CC)Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIInChI=1S/C15H18ClNO3/c1-4-17(5-2)8-11-14(19)12(16)7-10-9(3)6-13(18)20-15(10)11/h6-7,19H,4-5,8H2,1-3H3
InChIKeyXSKHIIXXVBOHDC-UHFFFAOYSA-N
XLogP3.30
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one (CID 5398465) is 6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one is CCN(CC)Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12.
What is the InChIKey of 6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one?
The InChIKey is XSKHIIXXVBOHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-4-17(5-2)8-11-14(19)12(16)7-10-9(3)6-13(18)20-15(10)11/h6-7,19H,4-5,8H2,1-3H3.
What are the key properties of 6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one?
6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one has a molecular weight of 295.77 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(diethylaminomethyl)-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5398465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).