2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate

C8H10ClNO5 — CID 87456426

IUPAC2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)N(Cl)C(C)=O
InChIInChI=1S/C8H10ClNO5/c1-3-7(12)14-4-5-15-8(13)10(9)6(2)11/h3H,1,4-5H2,2H3
InChIKeyLYEQYLMQAZQAOA-UHFFFAOYSA-N
MW235.62 g/mol
LogP0.85
Rot. Bonds4

About 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate

2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate (PubChem CID 87456426) has the molecular formula C8H10ClNO5 and a molecular weight of 235.62 g/mol. Its IUPAC name is 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate
PubChem CID87456426
Molecular FormulaC8H10ClNO5
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Name2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)N(Cl)C(C)=O
InChIInChI=1S/C8H10ClNO5/c1-3-7(12)14-4-5-15-8(13)10(9)6(2)11/h3H,1,4-5H2,2H3
InChIKeyLYEQYLMQAZQAOA-UHFFFAOYSA-N
XLogP0.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate 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

2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715
2-[2-(2-prop-1-en-2-yloxyethoxy)ethoxy]ethyl prop-2-enoate
CID 141287577
2-[bis(2-prop-2-enoyloxyethoxy)phosphoryloxy]ethyl prop-2-enoate
CID 13205776
2-aminoethyl prop-2-enoate;N,N-dimethylmethanamine
CID 172733974
ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate
CID 160715574
2-[bis(2-prop-2-enoyloxyethoxy)phosphoryloxy]ethyl prop-2-enoate;bis(2-methylprop-2-enoic acid);phosphoric acid
CID 172847247
butan-2-one;butyl prop-2-enoate
CID 88737685
2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate (CID 87456426) is 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate is C=CC(=O)OCCOC(=O)N(Cl)C(C)=O.
What is the InChIKey of 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate?
The InChIKey is LYEQYLMQAZQAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO5/c1-3-7(12)14-4-5-15-8(13)10(9)6(2)11/h3H,1,4-5H2,2H3.
What are the key properties of 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate?
2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate has a molecular weight of 235.62 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(chloro)carbamoyl]oxyethyl prop-2-enoate is sourced from PubChem (CID 87456426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).