6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

C16H19ClN2O3 — CID 5389393

IUPAC6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
InChIInChI=1S/C16H19ClN2O3/c1-10-7-14(20)22-16-11(10)8-13(17)15(21)12(16)9-19-5-3-18(2)4-6-19/h7-8,21H,3-6,9H2,1-2H3
InChIKeyMRRIFYRIMPPXSU-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.21
Rot. Bonds2

About 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 5389393) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
PubChem CID5389393
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
SMILESCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
InChIInChI=1S/C16H19ClN2O3/c1-10-7-14(20)22-16-11(10)8-13(17)15(21)12(16)9-19-5-3-18(2)4-6-19/h7-8,21H,3-6,9H2,1-2H3
InChIKeyMRRIFYRIMPPXSU-UHFFFAOYSA-N
XLogP2.21
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one (CID 5389393) is 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is Cc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
The InChIKey is MRRIFYRIMPPXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-10-7-14(20)22-16-11(10)8-13(17)15(21)12(16)9-19-5-3-18(2)4-6-19/h7-8,21H,3-6,9H2,1-2H3.
What are the key properties of 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one?
6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 322.79 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 5389393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).