1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate

C21H27Cl2NO7 — CID 173357952

IUPAC1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(CC=CC#N)C(=O)OCC1CO1.C=C(Cl)Cl
InChIInChI=1S/C10H11NO3.C5H8O2.C4H6O2.C2H2Cl2/c1-8(4-2-3-5-11)10(12)14-7-9-6-13-9;1-4(2)5(6)7-3;1-3(2)4(5)6;1-2(3)4/h2-3,9H,1,4,6-7H2;1H2,2-3H3;1H2,2H3,(H,5,6);1H2
InChIKeyBDVLYZNVNGRFEF-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.27
Rot. Bonds7

About 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate

1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate (PubChem CID 173357952) has the molecular formula C21H27Cl2NO7 and a molecular weight of 476.35 g/mol. Its IUPAC name is 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate.

Molecular Properties

Compound Name1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate
PubChem CID173357952
Molecular FormulaC21H27Cl2NO7
Molecular Weight476.35 g/mol
Exact Mass475.12
IUPAC Name1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(CC=CC#N)C(=O)OCC1CO1.C=C(Cl)Cl
InChIInChI=1S/C10H11NO3.C5H8O2.C4H6O2.C2H2Cl2/c1-8(4-2-3-5-11)10(12)14-7-9-6-13-9;1-4(2)5(6)7-3;1-3(2)4(5)6;1-2(3)4/h2-3,9H,1,4,6-7H2;1H2,2-3H3;1H2,2H3,(H,5,6);1H2
InChIKeyBDVLYZNVNGRFEF-UHFFFAOYSA-N
XLogP4.27
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
CID 157375556
4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 121482236
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 175243569
methyl 5-cyano-2-methylidenepent-4-enoate
CID 54328046
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
6-hydroxy-2-methylidenehexanoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 162207786
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 86750009
2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 122592676
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate?
The IUPAC name of 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate (CID 173357952) is 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate.
What is the SMILES notation for 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate?
The canonical SMILES for 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(CC=CC#N)C(=O)OCC1CO1.C=C(Cl)Cl.
What is the InChIKey of 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate?
The InChIKey is BDVLYZNVNGRFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3.C5H8O2.C4H6O2.C2H2Cl2/c1-8(4-2-3-5-11)10(12)14-7-9-6-13-9;1-4(2)5(6)7-3;1-3(2)4(5)6;1-2(3)4/h2-3,9H,1,4,6-7H2;1H2,2-3H3;1H2,2H3,(H,5,6);1H2.
What are the key properties of 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate?
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate has a molecular weight of 476.35 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate is sourced from PubChem (CID 173357952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).