chloromethylbenzene;ethyl 2-aminoprop-2-enoate

C12H16ClNO2 — CID 21263566

IUPACchloromethylbenzene;ethyl 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OCC.ClCc1ccccc1
InChIInChI=1S/C7H7Cl.C5H9NO2/c8-6-7-4-2-1-3-5-7;1-3-8-5(7)4(2)6/h1-5H,6H2;2-3,6H2,1H3
InChIKeyUWNNNGOJHHFXJB-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.45
Rot. Bonds3

About chloromethylbenzene;ethyl 2-aminoprop-2-enoate

chloromethylbenzene;ethyl 2-aminoprop-2-enoate (PubChem CID 21263566) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is chloromethylbenzene;ethyl 2-aminoprop-2-enoate.

Molecular Properties

Compound Namechloromethylbenzene;ethyl 2-aminoprop-2-enoate
PubChem CID21263566
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namechloromethylbenzene;ethyl 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OCC.ClCc1ccccc1
InChIInChI=1S/C7H7Cl.C5H9NO2/c8-6-7-4-2-1-3-5-7;1-3-8-5(7)4(2)6/h1-5H,6H2;2-3,6H2,1H3
InChIKeyUWNNNGOJHHFXJB-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
2-phenylethyl 2-aminoprop-2-enoate
CID 19357551
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
chloromethylbenzene;propanoyl chloride
CID 160925981
chloromethylbenzene;formaldehyde
CID 157080705
ethyl 2-oxo-2-phenylacetate
CID 15349
chloromethylbenzene;ruthenium
CID 161305198
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
1-ethoxyethenyl 2-phenylacetate
CID 11264222
chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
CID 158184145
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate
CID 135045197

Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;ethyl 2-aminoprop-2-enoate?
The IUPAC name of chloromethylbenzene;ethyl 2-aminoprop-2-enoate (CID 21263566) is chloromethylbenzene;ethyl 2-aminoprop-2-enoate.
What is the SMILES notation for chloromethylbenzene;ethyl 2-aminoprop-2-enoate?
The canonical SMILES for chloromethylbenzene;ethyl 2-aminoprop-2-enoate is C=C(N)C(=O)OCC.ClCc1ccccc1.
What is the InChIKey of chloromethylbenzene;ethyl 2-aminoprop-2-enoate?
The InChIKey is UWNNNGOJHHFXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.C5H9NO2/c8-6-7-4-2-1-3-5-7;1-3-8-5(7)4(2)6/h1-5H,6H2;2-3,6H2,1H3.
What are the key properties of chloromethylbenzene;ethyl 2-aminoprop-2-enoate?
chloromethylbenzene;ethyl 2-aminoprop-2-enoate has a molecular weight of 241.72 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;ethyl 2-aminoprop-2-enoate is sourced from PubChem (CID 21263566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).