methyl 2-cyano-3-(dimethylamino)but-2-enoate

C8H12N2O2 — CID 123934872

IUPACmethyl 2-cyano-3-(dimethylamino)but-2-enoate
SMILESCOC(=O)C(C#N)=C(C)N(C)C
InChIInChI=1S/C8H12N2O2/c1-6(10(2)3)7(5-9)8(11)12-4/h1-4H3
InChIKeyZXQOMHHVPQHZGK-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.52
Rot. Bonds2

About methyl 2-cyano-3-(dimethylamino)but-2-enoate

methyl 2-cyano-3-(dimethylamino)but-2-enoate (PubChem CID 123934872) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 2-cyano-3-(dimethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(dimethylamino)but-2-enoate
PubChem CID123934872
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 2-cyano-3-(dimethylamino)but-2-enoate
SMILESCOC(=O)C(C#N)=C(C)N(C)C
InChIInChI=1S/C8H12N2O2/c1-6(10(2)3)7(5-9)8(11)12-4/h1-4H3
InChIKeyZXQOMHHVPQHZGK-UHFFFAOYSA-N
XLogP0.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (Z)-2-cyano-3-(dimethylamino)-3-(methylamino)prop-2-enoate
CID 12510909
methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate
CID 5325210
methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate
CID 134369183
methyl 4-amino-2-cyano-3-methylpent-2-enoate
CID 173446909
methyl 2-oxopropanoate;hydrate
CID 172759960
sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 135051095
sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 173140327
sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate
CID 55267215
methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
methyl (Z)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 6925004
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
CID 13294495
methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate
CID 134987352

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(dimethylamino)but-2-enoate?
The IUPAC name of methyl 2-cyano-3-(dimethylamino)but-2-enoate (CID 123934872) is methyl 2-cyano-3-(dimethylamino)but-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(dimethylamino)but-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(dimethylamino)but-2-enoate is COC(=O)C(C#N)=C(C)N(C)C.
What is the InChIKey of methyl 2-cyano-3-(dimethylamino)but-2-enoate?
The InChIKey is ZXQOMHHVPQHZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(10(2)3)7(5-9)8(11)12-4/h1-4H3.
What are the key properties of methyl 2-cyano-3-(dimethylamino)but-2-enoate?
methyl 2-cyano-3-(dimethylamino)but-2-enoate has a molecular weight of 168.20 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(dimethylamino)but-2-enoate is sourced from PubChem (CID 123934872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).