cyanomethyl 2-cyanopropanoate

C6H6N2O2 — CID 162130339

IUPACcyanomethyl 2-cyanopropanoate
SMILESCC(C#N)C(=O)OCC#N
InChIInChI=1S/C6H6N2O2/c1-5(4-8)6(9)10-3-2-7/h5H,3H2,1H3
InChIKeyZIOSHAIDJQZLCD-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.21
Rot. Bonds2

About cyanomethyl 2-cyanopropanoate

cyanomethyl 2-cyanopropanoate (PubChem CID 162130339) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is cyanomethyl 2-cyanopropanoate.

Molecular Properties

Compound Namecyanomethyl 2-cyanopropanoate
PubChem CID162130339
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Namecyanomethyl 2-cyanopropanoate
SMILESCC(C#N)C(=O)OCC#N
InChIInChI=1S/C6H6N2O2/c1-5(4-8)6(9)10-3-2-7/h5H,3H2,1H3
InChIKeyZIOSHAIDJQZLCD-UHFFFAOYSA-N
XLogP0.21
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 2-cyanopropanoate
CID 53424522
bis(cyanomethyl) 2-propan-2-ylpropanedioate
CID 130220065
dicyanomethyl 2-cyanopropanoate
CID 87563787
cyanomethyl 2-methylpropyl carbonate
CID 155712779
cyanomethyl 2-propylpentanoate
CID 140799201
bis(cyanomethyl) 2-(2-oxopropyl)propanedioate
CID 130219861
cyanomethyl hydrogen carbonate
CID 18508970
1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
bis(cyanomethyl) 2-prop-2-ynylpropanedioate
CID 130220026
(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid
CID 54509092
2-cyano-N-prop-2-enoxypropanamide
CID 131228086
5-amino-2-methyl-3,4-dioxohexanenitrile
CID 174439405

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-cyanopropanoate?
The IUPAC name of cyanomethyl 2-cyanopropanoate (CID 162130339) is cyanomethyl 2-cyanopropanoate.
What is the SMILES notation for cyanomethyl 2-cyanopropanoate?
The canonical SMILES for cyanomethyl 2-cyanopropanoate is CC(C#N)C(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-cyanopropanoate?
The InChIKey is ZIOSHAIDJQZLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-5(4-8)6(9)10-3-2-7/h5H,3H2,1H3.
What are the key properties of cyanomethyl 2-cyanopropanoate?
cyanomethyl 2-cyanopropanoate has a molecular weight of 138.13 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-cyanopropanoate is sourced from PubChem (CID 162130339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).