1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile

C10H11Cl2NO4 — CID 22662599

IUPAC1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile
SMILESC=C(CC(=O)O)C(=O)O.C=C(Cl)Cl.C=CC#N
InChIInChI=1S/C5H6O4.C3H3N.C2H2Cl2/c1-3(5(8)9)2-4(6)7;1-2-3-4;1-2(3)4/h1-2H2,(H,6,7)(H,8,9);2H,1H2;1H2
InChIKeyAFBQXBNIXGTXHL-UHFFFAOYSA-N
MW280.11 g/mol
LogP2.73
Rot. Bonds3

About 1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile

1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile (PubChem CID 22662599) has the molecular formula C10H11Cl2NO4 and a molecular weight of 280.11 g/mol. Its IUPAC name is 1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile.

Molecular Properties

Compound Name1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile
PubChem CID22662599
Molecular FormulaC10H11Cl2NO4
Molecular Weight280.11 g/mol
Exact Mass279.01
IUPAC Name1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile
SMILESC=C(CC(=O)O)C(=O)O.C=C(Cl)Cl.C=CC#N
InChIInChI=1S/C5H6O4.C3H3N.C2H2Cl2/c1-3(5(8)9)2-4(6)7;1-2-3-4;1-2(3)4/h1-2H2,(H,6,7)(H,8,9);2H,1H2;1H2
InChIKeyAFBQXBNIXGTXHL-UHFFFAOYSA-N
XLogP2.73
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954
2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
2-methylidenebutanedioic acid;trimethylazanium;chloride
CID 157060052
ethene;ethenoxyethene;2-methylidenebutanedioic acid
CID 173139326
potassium;sodium;hydride;2-methylidenebutanedioic acid
CID 174838643
ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile
CID 170851776
1,1-dichloroethene;N,N-dimethylmethanamine;methyl hydrogen sulfate;2-methylidenepentanoic acid;prop-2-enenitrile
CID 173289203
acetylene;2-methylidenebutanedioic acid;urea
CID 157377951
2-methylidenebut-3-enoic acid;prop-2-enenitrile
CID 141291024

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile?
The IUPAC name of 1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile (CID 22662599) is 1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile.
What is the SMILES notation for 1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile?
The canonical SMILES for 1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile is C=C(CC(=O)O)C(=O)O.C=C(Cl)Cl.C=CC#N.
What is the InChIKey of 1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile?
The InChIKey is AFBQXBNIXGTXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C3H3N.C2H2Cl2/c1-3(5(8)9)2-4(6)7;1-2-3-4;1-2(3)4/h1-2H2,(H,6,7)(H,8,9);2H,1H2;1H2.
What are the key properties of 1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile?
1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile has a molecular weight of 280.11 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile is sourced from PubChem (CID 22662599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).