methyl 2-[(2-chloroacetyl)amino]prop-2-enoate

C6H8ClNO3 — CID 22251401

IUPACmethyl 2-[(2-chloroacetyl)amino]prop-2-enoate
SMILESC=C(NC(=O)CCl)C(=O)OC
InChIInChI=1S/C6H8ClNO3/c1-4(6(10)11-2)8-5(9)3-7/h1,3H2,2H3,(H,8,9)
InChIKeyBYVJOWNWIDLWIR-UHFFFAOYSA-N
MW177.59 g/mol
LogP0.03
Rot. Bonds3

About methyl 2-[(2-chloroacetyl)amino]prop-2-enoate

methyl 2-[(2-chloroacetyl)amino]prop-2-enoate (PubChem CID 22251401) has the molecular formula C6H8ClNO3 and a molecular weight of 177.59 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)amino]prop-2-enoate
PubChem CID22251401
Molecular FormulaC6H8ClNO3
Molecular Weight177.59 g/mol
Exact Mass177.02
IUPAC Namemethyl 2-[(2-chloroacetyl)amino]prop-2-enoate
SMILESC=C(NC(=O)CCl)C(=O)OC
InChIInChI=1S/C6H8ClNO3/c1-4(6(10)11-2)8-5(9)3-7/h1,3H2,2H3,(H,8,9)
InChIKeyBYVJOWNWIDLWIR-UHFFFAOYSA-N
XLogP0.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 50.03
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

methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate
CID 19166642
methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate
CID 15877222
methyl 3-chloro-2-oxopropanoate
CID 12530121
N-acetyl-2-chloroacetamide
CID 2366697
dimethyl 2-(1-chloropropan-2-ylidene)propanedioate
CID 14714590
methyl 2-[(2-chloroacetyl)amino]-3-cyclopentylprop-2-enoate
CID 70462096
methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid
CID 158645192
2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate
CID 162067826
methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate
CID 101073433
methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate
CID 110190847
3-methoxycarbonylbut-3-enoic acid
CID 4613903
2-chloro-N-(3-methylbut-2-en-2-yl)acetamide
CID 20554727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroacetyl)amino]prop-2-enoate?
The IUPAC name of methyl 2-[(2-chloroacetyl)amino]prop-2-enoate (CID 22251401) is methyl 2-[(2-chloroacetyl)amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)amino]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)amino]prop-2-enoate is C=C(NC(=O)CCl)C(=O)OC.
What is the InChIKey of methyl 2-[(2-chloroacetyl)amino]prop-2-enoate?
The InChIKey is BYVJOWNWIDLWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO3/c1-4(6(10)11-2)8-5(9)3-7/h1,3H2,2H3,(H,8,9).
What are the key properties of methyl 2-[(2-chloroacetyl)amino]prop-2-enoate?
methyl 2-[(2-chloroacetyl)amino]prop-2-enoate has a molecular weight of 177.59 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)amino]prop-2-enoate is sourced from PubChem (CID 22251401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).