2-cyanopropanoic acid;methyl 2-cyanoacetate

C8H10N2O4 — CID 159342231

IUPAC2-cyanopropanoic acid;methyl 2-cyanoacetate
SMILESCC(C#N)C(=O)O.COC(=O)CC#N
InChIInChI=1S/2C4H5NO2/c1-7-4(6)2-3-5;1-3(2-5)4(6)7/h2H2,1H3;3H,1H3,(H,6,7)
InChIKeyLGGXBSMTDJGCCD-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.30
Rot. Bonds2

About 2-cyanopropanoic acid;methyl 2-cyanoacetate

2-cyanopropanoic acid;methyl 2-cyanoacetate (PubChem CID 159342231) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-cyanopropanoic acid;methyl 2-cyanoacetate.

Molecular Properties

Compound Name2-cyanopropanoic acid;methyl 2-cyanoacetate
PubChem CID159342231
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-cyanopropanoic acid;methyl 2-cyanoacetate
SMILESCC(C#N)C(=O)O.COC(=O)CC#N
InChIInChI=1S/2C4H5NO2/c1-7-4(6)2-3-5;1-3(2-5)4(6)7/h2H2,1H3;3H,1H3,(H,6,7)
InChIKeyLGGXBSMTDJGCCD-UHFFFAOYSA-N
XLogP0.30
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyanopropanoic acid;methyl 2-cyanoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane;2-cyanopropanoic acid
CID 87498788
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
(2-cyanoacetyl) 2-methylpropanoate
CID 20849919
3-(2-cyanoacetyl)oxybutanoic acid
CID 141155842
methyl 2-cyanoacetate;O-methyl 2-cyano-3-methylbut-2-enethioate
CID 158417919
dimethyl 3-cyanopentanedioate
CID 14911868
methyl 4-cyano-3-methylbutanoate
CID 83479099
2-cyanopropanoic acid;furan
CID 174604487
2-methoxypropan-2-yl 2-cyanoacetate
CID 71773987
4,5-dihydro-1,3-oxazole;methyl 2-cyanoacetate
CID 175072114
cyanomethyl 2-cyanopropanoate
CID 162130339
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropanoic acid;methyl 2-cyanoacetate?
The IUPAC name of 2-cyanopropanoic acid;methyl 2-cyanoacetate (CID 159342231) is 2-cyanopropanoic acid;methyl 2-cyanoacetate.
What is the SMILES notation for 2-cyanopropanoic acid;methyl 2-cyanoacetate?
The canonical SMILES for 2-cyanopropanoic acid;methyl 2-cyanoacetate is CC(C#N)C(=O)O.COC(=O)CC#N.
What is the InChIKey of 2-cyanopropanoic acid;methyl 2-cyanoacetate?
The InChIKey is LGGXBSMTDJGCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H5NO2/c1-7-4(6)2-3-5;1-3(2-5)4(6)7/h2H2,1H3;3H,1H3,(H,6,7).
What are the key properties of 2-cyanopropanoic acid;methyl 2-cyanoacetate?
2-cyanopropanoic acid;methyl 2-cyanoacetate has a molecular weight of 198.18 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropanoic acid;methyl 2-cyanoacetate is sourced from PubChem (CID 159342231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).