2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid

C11H14N2O4 — CID 174752045

IUPAC2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid
SMILESC=C(C)C(=O)OCCC#N.N#CCCC(=O)O
InChIInChI=1S/C7H9NO2.C4H5NO2/c1-6(2)7(9)10-5-3-4-8;5-3-1-2-4(6)7/h1,3,5H2,2H3;1-2H2,(H,6,7)
InChIKeyRBXZCKXEXVKBAT-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.39
Rot. Bonds5

About 2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid

2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid (PubChem CID 174752045) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid.

Molecular Properties

Compound Name2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid
PubChem CID174752045
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid
SMILESC=C(C)C(=O)OCCC#N.N#CCCC(=O)O
InChIInChI=1S/C7H9NO2.C4H5NO2/c1-6(2)7(9)10-5-3-4-8;5-3-1-2-4(6)7/h1,3,5H2,2H3;1-2H2,(H,6,7)
InChIKeyRBXZCKXEXVKBAT-UHFFFAOYSA-N
XLogP1.39
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
CID 175522634
2-(2-cyanoethoxymethylamino)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 164532227
3-(2-cyanoethoxycarbonyl)but-3-enoic acid
CID 154248155
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
butanedioic acid;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 19967472
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
carbamic acid;3-cyanopropanoic acid
CID 175385883
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
2-cyanoethyl 2-(chloromethyl)prop-2-enoate
CID 23382009
2-cyanoethyl acetate;ethane
CID 145130643
2-tellurocyanatoethyl 2-methylprop-2-enoate
CID 87752652

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid?
The IUPAC name of 2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid (CID 174752045) is 2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid.
What is the SMILES notation for 2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid?
The canonical SMILES for 2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid is C=C(C)C(=O)OCCC#N.N#CCCC(=O)O.
What is the InChIKey of 2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid?
The InChIKey is RBXZCKXEXVKBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C4H5NO2/c1-6(2)7(9)10-5-3-4-8;5-3-1-2-4(6)7/h1,3,5H2,2H3;1-2H2,(H,6,7).
What are the key properties of 2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid?
2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid is sourced from PubChem (CID 174752045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).