6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C13H18N2O4 — CID 168597522

IUPAC6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(NCC(O)CO)cc2NC1=O
InChIInChI=1S/C13H18N2O4/c1-13(2)12(18)15-10-5-8(3-4-11(10)19-13)14-6-9(17)7-16/h3-5,9,14,16-17H,6-7H2,1-2H3,(H,15,18)
InChIKeyFZBTXIDVLWAIJX-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.56
Rot. Bonds4

About 6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 168597522) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID168597522
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(NCC(O)CO)cc2NC1=O
InChIInChI=1S/C13H18N2O4/c1-13(2)12(18)15-10-5-8(3-4-11(10)19-13)14-6-9(17)7-16/h3-5,9,14,16-17H,6-7H2,1-2H3,(H,15,18)
InChIKeyFZBTXIDVLWAIJX-UHFFFAOYSA-N
XLogP0.56
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 168597522) is 6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(NCC(O)CO)cc2NC1=O.
What is the InChIKey of 6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is FZBTXIDVLWAIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2)12(18)15-10-5-8(3-4-11(10)19-13)14-6-9(17)7-16/h3-5,9,14,16-17H,6-7H2,1-2H3,(H,15,18).
What are the key properties of 6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 266.30 g/mol, XLogP of 0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 168597522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).