6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one

C11H14N2O4 — CID 113307464

IUPAC6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one
SMILESCOCCCOc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C11H14N2O4/c1-15-3-2-4-16-9-6-8-10(5-7(9)12)17-11(14)13-8/h5-6H,2-4,12H2,1H3,(H,13,14)
InChIKeyYXXFPQXEUWUMJO-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.12
Rot. Bonds5

About 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one

6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one (PubChem CID 113307464) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one
PubChem CID113307464
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one
SMILESCOCCCOc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C11H14N2O4/c1-15-3-2-4-16-9-6-8-10(5-7(9)12)17-11(14)13-8/h5-6H,2-4,12H2,1H3,(H,13,14)
InChIKeyYXXFPQXEUWUMJO-UHFFFAOYSA-N
XLogP1.12
TPSA90.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-5-(2-methoxyethoxy)-3H-1,3-benzoxazol-2-one
CID 115425894
6-amino-5-octoxy-3H-1,3-benzoxazol-2-one
CID 115425928
6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one
CID 113307460
5,6-bis(2-methoxyethoxy)-3H-1,3-benzoxazol-2-one
CID 141490122
6-amino-5-(thiophen-2-ylmethoxy)-3H-1,3-benzoxazol-2-one
CID 115425967
6-amino-5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 82948933
6-amino-5-[cyclopropyl(2-methoxyethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425313
6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106250680
6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106243226
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one
CID 115425956
6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one
CID 115425982

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one (CID 113307464) is 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one is COCCCOc1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one?
The InChIKey is YXXFPQXEUWUMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-15-3-2-4-16-9-6-8-10(5-7(9)12)17-11(14)13-8/h5-6H,2-4,12H2,1H3,(H,13,14).
What are the key properties of 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one?
6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one has a molecular weight of 238.24 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 113307464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).