5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione

C13H16N2O5 — CID 171891058

IUPAC5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione
SMILESCNCCC(O)C(O)c1cccc2[nH]c(=O)oc(=O)c12
InChIInChI=1S/C13H16N2O5/c1-14-6-5-9(16)11(17)7-3-2-4-8-10(7)12(18)20-13(19)15-8/h2-4,9,11,14,16-17H,5-6H2,1H3,(H,15,19)
InChIKeyKQMFCYJXWIUVBS-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.51
Rot. Bonds5

About 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione

5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione (PubChem CID 171891058) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione
PubChem CID171891058
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione
SMILESCNCCC(O)C(O)c1cccc2[nH]c(=O)oc(=O)c12
InChIInChI=1S/C13H16N2O5/c1-14-6-5-9(16)11(17)7-3-2-4-8-10(7)12(18)20-13(19)15-8/h2-4,9,11,14,16-17H,5-6H2,1H3,(H,15,19)
InChIKeyKQMFCYJXWIUVBS-UHFFFAOYSA-N
XLogP-0.51
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione (CID 171891058) is 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione is CNCCC(O)C(O)c1cccc2[nH]c(=O)oc(=O)c12.
What is the InChIKey of 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is KQMFCYJXWIUVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-14-6-5-9(16)11(17)7-3-2-4-8-10(7)12(18)20-13(19)15-8/h2-4,9,11,14,16-17H,5-6H2,1H3,(H,15,19).
What are the key properties of 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione?
5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 280.28 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 171891058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).