5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one

C14H16N2O4 — CID 45104321

IUPAC5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one
SMILESCc1c(N2CCNCC2)c(=O)oc2cc(O)cc(O)c12
InChIInChI=1S/C14H16N2O4/c1-8-12-10(18)6-9(17)7-11(12)20-14(19)13(8)16-4-2-15-3-5-16/h6-7,15,17-18H,2-5H2,1H3
InChIKeyCVUUNYJHTDVGNS-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.92
Rot. Bonds1

About 5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one

5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one (PubChem CID 45104321) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one
PubChem CID45104321
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one
SMILESCc1c(N2CCNCC2)c(=O)oc2cc(O)cc(O)c12
InChIInChI=1S/C14H16N2O4/c1-8-12-10(18)6-9(17)7-11(12)20-14(19)13(8)16-4-2-15-3-5-16/h6-7,15,17-18H,2-5H2,1H3
InChIKeyCVUUNYJHTDVGNS-UHFFFAOYSA-N
XLogP0.92
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one?
The IUPAC name of 5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one (CID 45104321) is 5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one?
The canonical SMILES for 5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one is Cc1c(N2CCNCC2)c(=O)oc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one?
The InChIKey is CVUUNYJHTDVGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8-12-10(18)6-9(17)7-11(12)20-14(19)13(8)16-4-2-15-3-5-16/h6-7,15,17-18H,2-5H2,1H3.
What are the key properties of 5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one?
5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one has a molecular weight of 276.29 g/mol, XLogP of 0.92, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-4-methyl-3-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 45104321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).