methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate

C7H7NO4 — CID 13395791

IUPACmethyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(=O)[nH]o1
InChIInChI=1S/C7H7NO4/c1-11-7(10)3-2-5-4-6(9)8-12-5/h2-4H,1H3,(H,8,9)/b3-2+
InChIKeyFTWNAJOQJKQRTC-NSCUHMNNSA-N
MW169.14 g/mol
LogP0.15
Rot. Bonds2

About methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate

methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate (PubChem CID 13395791) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate
PubChem CID13395791
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Namemethyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(=O)[nH]o1
InChIInChI=1S/C7H7NO4/c1-11-7(10)3-2-5-4-6(9)8-12-5/h2-4H,1H3,(H,8,9)/b3-2+
InChIKeyFTWNAJOQJKQRTC-NSCUHMNNSA-N
XLogP0.15
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
methyl 3-(6-oxo-1H-pyridazin-3-yl)prop-2-enoate
CID 169478643
methyl 3-(5-ethylfuran-2-yl)prop-2-enoate
CID 54231207
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169478813
methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
CID 169479515
methyl 3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoate
CID 131844045
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate (CID 13395791) is methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate is COC(=O)/C=C/c1cc(=O)[nH]o1.
What is the InChIKey of methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate?
The InChIKey is FTWNAJOQJKQRTC-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H7NO4/c1-11-7(10)3-2-5-4-6(9)8-12-5/h2-4H,1H3,(H,8,9)/b3-2+.
What are the key properties of methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate?
methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate has a molecular weight of 169.14 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-oxo-1,2-oxazol-5-yl)prop-2-enoate is sourced from PubChem (CID 13395791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).