(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid

C13H13NO4 — CID 116865969

IUPAC(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
SMILESCn1c(=O)oc2ccc(CC/C=C/C(=O)O)cc21
InChIInChI=1S/C13H13NO4/c1-14-10-8-9(4-2-3-5-12(15)16)6-7-11(10)18-13(14)17/h3,5-8H,2,4H2,1H3,(H,15,16)/b5-3+
InChIKeyCCKZGQITOCYLLP-HWKANZROSA-N
MW247.25 g/mol
LogP1.70
Rot. Bonds4

About (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid

(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid (PubChem CID 116865969) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
PubChem CID116865969
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
SMILESCn1c(=O)oc2ccc(CC/C=C/C(=O)O)cc21
InChIInChI=1S/C13H13NO4/c1-14-10-8-9(4-2-3-5-12(15)16)6-7-11(10)18-13(14)17/h3,5-8H,2,4H2,1H3,(H,15,16)/b5-3+
InChIKeyCCKZGQITOCYLLP-HWKANZROSA-N
XLogP1.70
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid 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

3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116926949
6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
CID 98033149
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide
CID 115193812
1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 115168436
1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea
CID 115192957
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-propylurea
CID 110776303
3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110683403
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-phenylurea
CID 110776299

Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid?
The IUPAC name of (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid (CID 116865969) is (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid?
The canonical SMILES for (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid is Cn1c(=O)oc2ccc(CC/C=C/C(=O)O)cc21.
What is the InChIKey of (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid?
The InChIKey is CCKZGQITOCYLLP-HWKANZROSA-N. The full InChI is InChI=1S/C13H13NO4/c1-14-10-8-9(4-2-3-5-12(15)16)6-7-11(10)18-13(14)17/h3,5-8H,2,4H2,1H3,(H,15,16)/b5-3+.
What are the key properties of (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid?
(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid is sourced from PubChem (CID 116865969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).