(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate

C13H13NO3 — CID 110494513

IUPAC(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1ccc2nc(C)oc2c1
InChIInChI=1S/C13H13NO3/c1-8(2)6-13(15)17-10-4-5-11-12(7-10)16-9(3)14-11/h4-7H,1-3H3
InChIKeyAKJMBHVHDJTETO-UHFFFAOYSA-N
MW231.25 g/mol
LogP3.01
Rot. Bonds2

About (2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate

(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate (PubChem CID 110494513) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate
PubChem CID110494513
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1ccc2nc(C)oc2c1
InChIInChI=1S/C13H13NO3/c1-8(2)6-13(15)17-10-4-5-11-12(7-10)16-9(3)14-11/h4-7H,1-3H3
InChIKeyAKJMBHVHDJTETO-UHFFFAOYSA-N
XLogP3.01
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 110494476
(2-methyl-1,3-benzoxazol-6-yl) 3,5-dimethoxybenzoate
CID 110494414
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110494474
(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate
CID 110494488
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxybenzoate
CID 110494411
(2-methyl-1,3-benzoxazol-6-yl) 2-bromo-3,4,5-trimethoxybenzoate
CID 110494493
dibenzofuran-2-yl 3-methylbut-2-enoate
CID 30707785
2-methyl-1,3-benzoxazole-6-carboxamide
CID 82490560
ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate
CID 170796348
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
6-(azetidin-3-yloxy)-2-methyl-1,3-benzoxazole
CID 84672190
N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
CID 115193310

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate (CID 110494513) is (2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate is CC(C)=CC(=O)Oc1ccc2nc(C)oc2c1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate?
The InChIKey is AKJMBHVHDJTETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)6-13(15)17-10-4-5-11-12(7-10)16-9(3)14-11/h4-7H,1-3H3.
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate?
(2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-6-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 110494513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).