2-cyanoethyl 2-(chloromethyl)prop-2-enoate

C7H8ClNO2 — CID 23382009

IUPAC2-cyanoethyl 2-(chloromethyl)prop-2-enoate
SMILESC=C(CCl)C(=O)OCCC#N
InChIInChI=1S/C7H8ClNO2/c1-6(5-8)7(10)11-4-2-3-9/h1-2,4-5H2
InChIKeyYFGWCQHZDKOXHN-UHFFFAOYSA-N
MW173.60 g/mol
LogP1.24
Rot. Bonds4

About 2-cyanoethyl 2-(chloromethyl)prop-2-enoate

2-cyanoethyl 2-(chloromethyl)prop-2-enoate (PubChem CID 23382009) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is 2-cyanoethyl 2-(chloromethyl)prop-2-enoate.

Molecular Properties

Compound Name2-cyanoethyl 2-(chloromethyl)prop-2-enoate
PubChem CID23382009
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name2-cyanoethyl 2-(chloromethyl)prop-2-enoate
SMILESC=C(CCl)C(=O)OCCC#N
InChIInChI=1S/C7H8ClNO2/c1-6(5-8)7(10)11-4-2-3-9/h1-2,4-5H2
InChIKeyYFGWCQHZDKOXHN-UHFFFAOYSA-N
XLogP1.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyanoethyl 2-(chloromethyl)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

3-(2-cyanoethoxycarbonyl)but-3-enoic acid
CID 154248155
3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
CID 54080773
pentyl 2-(chloromethyl)prop-2-enoate
CID 87575368
2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid
CID 174752045
2-cyanoethyl 3-bromo-2-oxopropanoate
CID 86090895
2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
CID 175522634
azane;2-cyanoethyl hydrogen carbonate
CID 174589632
3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate
CID 57064243
2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate
CID 23382007
2-cyanoethyl acetate;ethane
CID 145130643
2-(2-cyanoethoxymethylamino)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 164532227
bis(2-cyanoethyl) 2-prop-2-enylpropanedioate
CID 130219794

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-(chloromethyl)prop-2-enoate?
The IUPAC name of 2-cyanoethyl 2-(chloromethyl)prop-2-enoate (CID 23382009) is 2-cyanoethyl 2-(chloromethyl)prop-2-enoate.
What is the SMILES notation for 2-cyanoethyl 2-(chloromethyl)prop-2-enoate?
The canonical SMILES for 2-cyanoethyl 2-(chloromethyl)prop-2-enoate is C=C(CCl)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 2-(chloromethyl)prop-2-enoate?
The InChIKey is YFGWCQHZDKOXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-6(5-8)7(10)11-4-2-3-9/h1-2,4-5H2.
What are the key properties of 2-cyanoethyl 2-(chloromethyl)prop-2-enoate?
2-cyanoethyl 2-(chloromethyl)prop-2-enoate has a molecular weight of 173.60 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-(chloromethyl)prop-2-enoate is sourced from PubChem (CID 23382009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).