5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one

C9H10N2O3 — CID 116939680

IUPAC5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(N)O)cc21
InChIInChI=1S/C9H10N2O3/c1-11-6-4-5(8(10)12)2-3-7(6)14-9(11)13/h2-4,8,12H,10H2,1H3
InChIKeyNKEQXLHJYCEWFO-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.08
Rot. Bonds1

About 5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one

5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116939680) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116939680
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(N)O)cc21
InChIInChI=1S/C9H10N2O3/c1-11-6-4-5(8(10)12)2-3-7(6)14-9(11)13/h2-4,8,12H,10H2,1H3
InChIKeyNKEQXLHJYCEWFO-UHFFFAOYSA-N
XLogP0.08
TPSA81.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116947662
2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 116850801
5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932683
5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116859488
5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82496350
5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one
CID 82501887
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116964078
3-methyl-5-[1-(methylamino)-2-oxopropyl]-1,3-benzoxazol-2-one
CID 116955912
ethyl 2-(methylamino)-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetate
CID 116961355
3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
ethyl 2-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)-2-hydroxyacetate
CID 117416740

Frequently Asked Questions

What is the IUPAC name of 5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 116939680) is 5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C(N)O)cc21.
What is the InChIKey of 5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is NKEQXLHJYCEWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-11-6-4-5(8(10)12)2-3-7(6)14-9(11)13/h2-4,8,12H,10H2,1H3.
What are the key properties of 5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one?
5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 194.19 g/mol, XLogP of 0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116939680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).