diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate

C11H16ClNO5 — CID 13448034

IUPACdiethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate
SMILESC=C(Cl)CC(NC=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16ClNO5/c1-4-17-9(15)11(13-7-14,6-8(3)12)10(16)18-5-2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyXEEMAQJDWGZPMZ-UHFFFAOYSA-N
MW277.70 g/mol
LogP0.74
Rot. Bonds8

About diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate

diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate (PubChem CID 13448034) has the molecular formula C11H16ClNO5 and a molecular weight of 277.70 g/mol. Its IUPAC name is diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate
PubChem CID13448034
Molecular FormulaC11H16ClNO5
Molecular Weight277.70 g/mol
Exact Mass277.07
IUPAC Namediethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate
SMILESC=C(Cl)CC(NC=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H16ClNO5/c1-4-17-9(15)11(13-7-14,6-8(3)12)10(16)18-5-2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyXEEMAQJDWGZPMZ-UHFFFAOYSA-N
XLogP0.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(diethylaminomethyl)-2-formamidopropanedioate
CID 10637088
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CID 131843012
diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
CID 10430042
diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate
CID 10735592
diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 11807846
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
diethyl 2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioate
CID 91250283
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CID 54322974
ethyl 2-ethenoxy-3-methoxy-2-methylbut-3-enoate
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CID 123159457

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate?
The IUPAC name of diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate (CID 13448034) is diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate.
What is the SMILES notation for diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate?
The canonical SMILES for diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate is C=C(Cl)CC(NC=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate?
The InChIKey is XEEMAQJDWGZPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO5/c1-4-17-9(15)11(13-7-14,6-8(3)12)10(16)18-5-2/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate?
diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate has a molecular weight of 277.70 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-chloroprop-2-enyl)-2-formamidopropanedioate is sourced from PubChem (CID 13448034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).