1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid

C17H21Cl2NO6 — CID 173357948

IUPAC1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=C(C=CC#N)C(=O)OCC.C=C(Cl)Cl.C=CC(=O)O.C=CC(=O)OC
InChIInChI=1S/C8H9NO2.C4H6O2.C3H4O2.C2H2Cl2/c1-3-11-8(10)7(2)5-4-6-9;1-3-4(5)6-2;1-2-3(4)5;1-2(3)4/h4-5H,2-3H2,1H3;3H,1H2,2H3;2H,1H2,(H,4,5);1H2
InChIKeyJLKCJQQLEKAAIT-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.72
Rot. Bonds5

About 1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid

1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid (PubChem CID 173357948) has the molecular formula C17H21Cl2NO6 and a molecular weight of 406.26 g/mol. Its IUPAC name is 1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid
PubChem CID173357948
Molecular FormulaC17H21Cl2NO6
Molecular Weight406.26 g/mol
Exact Mass405.07
IUPAC Name1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=C(C=CC#N)C(=O)OCC.C=C(Cl)Cl.C=CC(=O)O.C=CC(=O)OC
InChIInChI=1S/C8H9NO2.C4H6O2.C3H4O2.C2H2Cl2/c1-3-11-8(10)7(2)5-4-6-9;1-3-4(5)6-2;1-2-3(4)5;1-2(3)4/h4-5H,2-3H2,1H3;3H,1H2,2H3;2H,1H2,(H,4,5);1H2
InChIKeyJLKCJQQLEKAAIT-UHFFFAOYSA-N
XLogP3.72
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-ethyl 1-O-methyl 4-methylidenepent-2-enedioate
CID 173366689
chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174378741
nonakis(methyl prop-2-enoate);(prop-2-enenitrile)
CID 173438975
chloroethene;1,1-dichloroethene;methyl prop-2-enoate
CID 122698237
propan-2-yl 4-cyano-2-methylidenebut-3-enoate
CID 54085117
(Z)-but-2-enedioic acid;bis(methyl prop-2-enoate)
CID 174373219
acetonitrile;methyl prop-2-enoate
CID 157447845
bis(methyl prop-2-enoate);propane
CID 160610529
methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile
CID 159336201
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of 1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid (CID 173357948) is 1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid is C=C(C=CC#N)C(=O)OCC.C=C(Cl)Cl.C=CC(=O)O.C=CC(=O)OC.
What is the InChIKey of 1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is JLKCJQQLEKAAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C4H6O2.C3H4O2.C2H2Cl2/c1-3-11-8(10)7(2)5-4-6-9;1-3-4(5)6-2;1-2-3(4)5;1-2(3)4/h4-5H,2-3H2,1H3;3H,1H2,2H3;2H,1H2,(H,4,5);1H2.
What are the key properties of 1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid?
1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 406.26 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethene;ethyl 4-cyano-2-methylidenebut-3-enoate;methyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 173357948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).