3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid

C13H17N3O6S — CID 11427871

IUPAC3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid
SMILESNc1cc2cccc(N3CCNCC3)c2oc1=O.O=S(=O)(O)O
InChIInChI=1S/C13H15N3O2.H2O4S/c14-10-8-9-2-1-3-11(12(9)18-13(10)17)16-6-4-15-5-7-16;1-5(2,3)4/h1-3,8,15H,4-7,14H2;(H2,1,2,3,4)
InChIKeySOWWJDKFSYNEQR-UHFFFAOYSA-N
MW343.36 g/mol
LogP0.13
Rot. Bonds1

About 3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid

3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid (PubChem CID 11427871) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid.

Molecular Properties

Compound Name3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid
PubChem CID11427871
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid
SMILESNc1cc2cccc(N3CCNCC3)c2oc1=O.O=S(=O)(O)O
InChIInChI=1S/C13H15N3O2.H2O4S/c14-10-8-9-2-1-3-11(12(9)18-13(10)17)16-6-4-15-5-7-16;1-5(2,3)4/h1-3,8,15H,4-7,14H2;(H2,1,2,3,4)
InChIKeySOWWJDKFSYNEQR-UHFFFAOYSA-N
XLogP0.13
TPSA146.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid?
The IUPAC name of 3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid (CID 11427871) is 3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid.
What is the SMILES notation for 3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid?
The canonical SMILES for 3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid is Nc1cc2cccc(N3CCNCC3)c2oc1=O.O=S(=O)(O)O.
What is the InChIKey of 3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid?
The InChIKey is SOWWJDKFSYNEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.H2O4S/c14-10-8-9-2-1-3-11(12(9)18-13(10)17)16-6-4-15-5-7-16;1-5(2,3)4/h1-3,8,15H,4-7,14H2;(H2,1,2,3,4).
What are the key properties of 3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid?
3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid has a molecular weight of 343.36 g/mol, XLogP of 0.13, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-piperazin-1-ylchromen-2-one;sulfuric acid is sourced from PubChem (CID 11427871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).