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

C11H14N2O4 — CID 115121906

IUPAC6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCC(O)CO)cc2N1
InChIInChI=1S/C11H14N2O4/c14-5-8(15)4-12-7-1-2-10-9(3-7)13-11(16)6-17-10/h1-3,8,12,14-15H,4-6H2,(H,13,16)
InChIKeyFLAPECNVIIKOFQ-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.22
Rot. Bonds4

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

6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 115121906) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
PubChem CID115121906
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCC(O)CO)cc2N1
InChIInChI=1S/C11H14N2O4/c14-5-8(15)4-12-7-1-2-10-9(3-7)13-11(16)6-17-10/h1-3,8,12,14-15H,4-6H2,(H,13,16)
InChIKeyFLAPECNVIIKOFQ-UHFFFAOYSA-N
XLogP-0.22
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.22
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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Related Compounds

3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid
CID 115122875
6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one
CID 115254801
6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 168597522
2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile
CID 115253534
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
CID 115204716
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 62387189
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one (CID 115121906) is 6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NCC(O)CO)cc2N1.
What is the InChIKey of 6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is FLAPECNVIIKOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c14-5-8(15)4-12-7-1-2-10-9(3-7)13-11(16)6-17-10/h1-3,8,12,14-15H,4-6H2,(H,13,16).
What are the key properties of 6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one?
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 238.24 g/mol, XLogP of -0.22, 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)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115121906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).