1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile

C15H28Cl2N2O6S — CID 173289203

IUPAC1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile
SMILESC=C(CCC)C(=O)O.C=C(Cl)Cl.C=CC#N.CN(C)C.COS(=O)(=O)O
InChIInChI=1S/C6H10O2.C3H9N.C3H3N.C2H2Cl2.CH4O4S/c1-3-4-5(2)6(7)8;1-4(2)3;1-2-3-4;1-2(3)4;1-5-6(2,3)4/h2-4H2,1H3,(H,7,8);1-3H3;2H,1H2;1H2;1H3,(H,2,3,4)
InChIKeyZMJZASPAEWEWDG-UHFFFAOYSA-N
MW435.37 g/mol
LogP3.67
Rot. Bonds4

About 1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile

1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile (PubChem CID 173289203) has the molecular formula C15H28Cl2N2O6S and a molecular weight of 435.37 g/mol. Its IUPAC name is 1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile.

Molecular Properties

Compound Name1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile
PubChem CID173289203
Molecular FormulaC15H28Cl2N2O6S
Molecular Weight435.37 g/mol
Exact Mass434.10
IUPAC Name1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile
SMILESC=C(CCC)C(=O)O.C=C(Cl)Cl.C=CC#N.CN(C)C.COS(=O)(=O)O
InChIInChI=1S/C6H10O2.C3H9N.C3H3N.C2H2Cl2.CH4O4S/c1-3-4-5(2)6(7)8;1-4(2)3;1-2-3-4;1-2(3)4;1-5-6(2,3)4/h2-4H2,1H3,(H,7,8);1-3H3;2H,1H2;1H2;1H3,(H,2,3,4)
InChIKeyZMJZASPAEWEWDG-UHFFFAOYSA-N
XLogP3.67
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methylidenepentanoic acid;hydrate
CID 88770361
2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile
CID 87469422
2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile
CID 88505105
1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile
CID 22662599
bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride
CID 173194624
butanoyl chloride;methyl hydrogen sulfate
CID 158966623
acetic acid;butanoic acid;prop-2-enenitrile
CID 87328549
N,N-dimethylmethanamine;methyl hydrogen sulfate;propyl prop-2-enoate
CID 87758243
2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
CID 68639741
methyl hydrogen sulfate;oxalic acid
CID 88784416
methyl hydrogen sulfate;oxalonitrile
CID 161128067
2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile
CID 174849605

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile?
The IUPAC name of 1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile (CID 173289203) is 1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile.
What is the SMILES notation for 1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile?
The canonical SMILES for 1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile is C=C(CCC)C(=O)O.C=C(Cl)Cl.C=CC#N.CN(C)C.COS(=O)(=O)O.
What is the InChIKey of 1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile?
The InChIKey is ZMJZASPAEWEWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C3H9N.C3H3N.C2H2Cl2.CH4O4S/c1-3-4-5(2)6(7)8;1-4(2)3;1-2-3-4;1-2(3)4;1-5-6(2,3)4/h2-4H2,1H3,(H,7,8);1-3H3;2H,1H2;1H2;1H3,(H,2,3,4).
What are the key properties of 1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile?
1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile has a molecular weight of 435.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile is sourced from PubChem (CID 173289203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).