4-aminobutanoic acid;4-hydroxychromen-2-one

C13H15NO5 — CID 139345020

IUPAC4-aminobutanoic acid;4-hydroxychromen-2-one
SMILESNCCCC(=O)O.O=c1cc(O)c2ccccc2o1
InChIInChI=1S/C9H6O3.C4H9NO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8;5-3-1-2-4(6)7/h1-5,10H;1-3,5H2,(H,6,7)
InChIKeyRMZVNEVODOPPIC-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.31
Rot. Bonds3

About 4-aminobutanoic acid;4-hydroxychromen-2-one

4-aminobutanoic acid;4-hydroxychromen-2-one (PubChem CID 139345020) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-aminobutanoic acid;4-hydroxychromen-2-one.

Molecular Properties

Compound Name4-aminobutanoic acid;4-hydroxychromen-2-one
PubChem CID139345020
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Name4-aminobutanoic acid;4-hydroxychromen-2-one
SMILESNCCCC(=O)O.O=c1cc(O)c2ccccc2o1
InChIInChI=1S/C9H6O3.C4H9NO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8;5-3-1-2-4(6)7/h1-5,10H;1-3,5H2,(H,6,7)
InChIKeyRMZVNEVODOPPIC-UHFFFAOYSA-N
XLogP1.31
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoic acid;4-hydroxychromen-2-one?
The IUPAC name of 4-aminobutanoic acid;4-hydroxychromen-2-one (CID 139345020) is 4-aminobutanoic acid;4-hydroxychromen-2-one.
What is the SMILES notation for 4-aminobutanoic acid;4-hydroxychromen-2-one?
The canonical SMILES for 4-aminobutanoic acid;4-hydroxychromen-2-one is NCCCC(=O)O.O=c1cc(O)c2ccccc2o1.
What is the InChIKey of 4-aminobutanoic acid;4-hydroxychromen-2-one?
The InChIKey is RMZVNEVODOPPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3.C4H9NO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8;5-3-1-2-4(6)7/h1-5,10H;1-3,5H2,(H,6,7).
What are the key properties of 4-aminobutanoic acid;4-hydroxychromen-2-one?
4-aminobutanoic acid;4-hydroxychromen-2-one has a molecular weight of 265.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanoic acid;4-hydroxychromen-2-one is sourced from PubChem (CID 139345020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).