methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate

C9H11NO3 — CID 142914080

IUPACmethyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate
SMILESC=C/C(C(=O)OC)=C(\C=C)N1CO1
InChIInChI=1S/C9H11NO3/c1-4-7(9(11)12-3)8(5-2)10-6-13-10/h4-5H,1-2,6H2,3H3/b8-7-
InChIKeyIFLXGSCETVPBGP-FPLPWBNLSA-N
MW181.19 g/mol
LogP0.99
Rot. Bonds4

About methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate

methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate (PubChem CID 142914080) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate
PubChem CID142914080
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate
SMILESC=C/C(C(=O)OC)=C(\C=C)N1CO1
InChIInChI=1S/C9H11NO3/c1-4-7(9(11)12-3)8(5-2)10-6-13-10/h4-5H,1-2,6H2,3H3/b8-7-
InChIKeyIFLXGSCETVPBGP-FPLPWBNLSA-N
XLogP0.99
TPSA41.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate 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

methyl oxaziridine-2-carboxylate
CID 154013211
dimethyl oxalate
CID 11120
methoxymethane;methyl 2-oxobut-3-enoate;propane
CID 178123671
methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate
CID 166144391
2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate
CID 86748634
cyclobutane;methyl prop-2-enoate;hydrate
CID 157183952
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
dimethyl oxalate;hydrochloride
CID 172754902
buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 121332885
methyl 4-methyl-2-methylidenehexa-3,5-dienoate
CID 173110584
methyl 2-ethenylhepta-2,4,6-trienoate
CID 91067832

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate?
The IUPAC name of methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate (CID 142914080) is methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate?
The canonical SMILES for methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate is C=C/C(C(=O)OC)=C(\C=C)N1CO1.
What is the InChIKey of methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate?
The InChIKey is IFLXGSCETVPBGP-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H11NO3/c1-4-7(9(11)12-3)8(5-2)10-6-13-10/h4-5H,1-2,6H2,3H3/b8-7-.
What are the key properties of methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate?
methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate has a molecular weight of 181.19 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate is sourced from PubChem (CID 142914080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).