chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid

C13H20ClNO6 — CID 6455007

IUPACchloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)NCO.C=CC(=O)O.C=CC(=O)OC.C=CCl
InChIInChI=1S/C4H7NO2.C4H6O2.C3H4O2.C2H3Cl/c1-2-4(7)5-3-6;1-3-4(5)6-2;1-2-3(4)5;1-2-3/h2,6H,1,3H2,(H,5,7);3H,1H2,2H3;2H,1H2,(H,4,5);2H,1H2
InChIKeyMSVJVMYUDPPYKG-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.21
Rot. Bonds4

About chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid

chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid (PubChem CID 6455007) has the molecular formula C13H20ClNO6 and a molecular weight of 321.76 g/mol. Its IUPAC name is chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Namechloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid
PubChem CID6455007
Molecular FormulaC13H20ClNO6
Molecular Weight321.76 g/mol
Exact Mass321.10
IUPAC Namechloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)NCO.C=CC(=O)O.C=CC(=O)OC.C=CCl
InChIInChI=1S/C4H7NO2.C4H6O2.C3H4O2.C2H3Cl/c1-2-4(7)5-3-6;1-3-4(5)6-2;1-2-3(4)5;1-2-3/h2,6H,1,3H2,(H,5,7);3H,1H2,2H3;2H,1H2,(H,4,5);2H,1H2
InChIKeyMSVJVMYUDPPYKG-UHFFFAOYSA-N
XLogP1.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
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CID 174897686
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CID 123529405
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CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
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CID 161139379

Frequently Asked Questions

What is the IUPAC name of chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid (CID 6455007) is chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)NCO.C=CC(=O)O.C=CC(=O)OC.C=CCl.
What is the InChIKey of chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is MSVJVMYUDPPYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.C4H6O2.C3H4O2.C2H3Cl/c1-2-4(7)5-3-6;1-3-4(5)6-2;1-2-3(4)5;1-2-3/h2,6H,1,3H2,(H,5,7);3H,1H2,2H3;2H,1H2,(H,4,5);2H,1H2.
What are the key properties of chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid?
chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 321.76 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 6455007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).