bis(2-cyanoethyl) 2-prop-2-enylpropanedioate

C12H14N2O4 — CID 130219794

IUPACbis(2-cyanoethyl) 2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCCC#N)C(=O)OCCC#N
InChIInChI=1S/C12H14N2O4/c1-2-5-10(11(15)17-8-3-6-13)12(16)18-9-4-7-14/h2,10H,1,3-5,8-9H2
InChIKeySQZXVAFFDCRKRB-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.09
Rot. Bonds8

About bis(2-cyanoethyl) 2-prop-2-enylpropanedioate

bis(2-cyanoethyl) 2-prop-2-enylpropanedioate (PubChem CID 130219794) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is bis(2-cyanoethyl) 2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namebis(2-cyanoethyl) 2-prop-2-enylpropanedioate
PubChem CID130219794
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namebis(2-cyanoethyl) 2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCCC#N)C(=O)OCCC#N
InChIInChI=1S/C12H14N2O4/c1-2-5-10(11(15)17-8-3-6-13)12(16)18-9-4-7-14/h2,10H,1,3-5,8-9H2
InChIKeySQZXVAFFDCRKRB-UHFFFAOYSA-N
XLogP1.09
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate
CID 135351884
2-cyanoethyl 2-formyloxypropanoate
CID 88550759
2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748435
azane;2-cyanoethyl hydrogen carbonate
CID 174589632
2-cyanoethyl acetate;ethane
CID 145130643
butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile
CID 174943123
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
CID 175522634
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008
2-cyanoethyl 2,2,3,3-tetramethylbutanoate
CID 20593685
[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
CID 15685476

Frequently Asked Questions

What is the IUPAC name of bis(2-cyanoethyl) 2-prop-2-enylpropanedioate?
The IUPAC name of bis(2-cyanoethyl) 2-prop-2-enylpropanedioate (CID 130219794) is bis(2-cyanoethyl) 2-prop-2-enylpropanedioate.
What is the SMILES notation for bis(2-cyanoethyl) 2-prop-2-enylpropanedioate?
The canonical SMILES for bis(2-cyanoethyl) 2-prop-2-enylpropanedioate is C=CCC(C(=O)OCCC#N)C(=O)OCCC#N.
What is the InChIKey of bis(2-cyanoethyl) 2-prop-2-enylpropanedioate?
The InChIKey is SQZXVAFFDCRKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-5-10(11(15)17-8-3-6-13)12(16)18-9-4-7-14/h2,10H,1,3-5,8-9H2.
What are the key properties of bis(2-cyanoethyl) 2-prop-2-enylpropanedioate?
bis(2-cyanoethyl) 2-prop-2-enylpropanedioate has a molecular weight of 250.25 g/mol, XLogP of 1.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyanoethyl) 2-prop-2-enylpropanedioate is sourced from PubChem (CID 130219794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).