methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate

C13H14N2O3 — CID 90375740

IUPACmethyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(-c2c(C)noc2C)c1
InChIInChI=1S/C13H14N2O3/c1-7-12(8(2)18-15-7)9-4-10(13(16)17-3)6-11(14)5-9/h4-6H,14H2,1-3H3
InChIKeyCEGDWRFGPGOTIM-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.33
Rot. Bonds2

About methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate

methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate (PubChem CID 90375740) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
PubChem CID90375740
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(-c2c(C)noc2C)c1
InChIInChI=1S/C13H14N2O3/c1-7-12(8(2)18-15-7)9-4-10(13(16)17-3)6-11(14)5-9/h4-6H,14H2,1-3H3
InChIKeyCEGDWRFGPGOTIM-UHFFFAOYSA-N
XLogP2.33
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate?
The IUPAC name of methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate (CID 90375740) is methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate.
What is the SMILES notation for methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate?
The canonical SMILES for methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate is COC(=O)c1cc(N)cc(-c2c(C)noc2C)c1.
What is the InChIKey of methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate?
The InChIKey is CEGDWRFGPGOTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-12(8(2)18-15-7)9-4-10(13(16)17-3)6-11(14)5-9/h4-6H,14H2,1-3H3.
What are the key properties of methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate?
methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate has a molecular weight of 246.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate is sourced from PubChem (CID 90375740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).