bis(cyanomethyl) 2-(2-oxopropyl)propanedioate

C10H10N2O5 — CID 130219861

IUPACbis(cyanomethyl) 2-(2-oxopropyl)propanedioate
SMILESCC(=O)CC(C(=O)OCC#N)C(=O)OCC#N
InChIInChI=1S/C10H10N2O5/c1-7(13)6-8(9(14)16-4-2-11)10(15)17-5-3-12/h8H,4-6H2,1H3
InChIKeyHKVDYQGBNGRTCI-UHFFFAOYSA-N
MW238.20 g/mol
LogP-0.28
Rot. Bonds6

About bis(cyanomethyl) 2-(2-oxopropyl)propanedioate

bis(cyanomethyl) 2-(2-oxopropyl)propanedioate (PubChem CID 130219861) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is bis(cyanomethyl) 2-(2-oxopropyl)propanedioate.

Molecular Properties

Compound Namebis(cyanomethyl) 2-(2-oxopropyl)propanedioate
PubChem CID130219861
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Namebis(cyanomethyl) 2-(2-oxopropyl)propanedioate
SMILESCC(=O)CC(C(=O)OCC#N)C(=O)OCC#N
InChIInChI=1S/C10H10N2O5/c1-7(13)6-8(9(14)16-4-2-11)10(15)17-5-3-12/h8H,4-6H2,1H3
InChIKeyHKVDYQGBNGRTCI-UHFFFAOYSA-N
XLogP-0.28
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O,1-O-bis(cyanomethyl) 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130219828
bis(cyanomethyl) 2-prop-2-ynylpropanedioate
CID 130220026
cyanomethyl 2-cyanopropanoate
CID 162130339
bis(cyanomethyl) 2-propan-2-ylpropanedioate
CID 130220065
diethynyl 2-(2-oxopropyl)propanedioate
CID 130210063
(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid
CID 54509092
dibutyl 2-(2-oxopropyl)propanedioate
CID 130210122
cyanomethyl 2-propylpentanoate
CID 140799201
cyanomethyl hydrogen carbonate
CID 18508970
cyanomethyl 2-methylpropyl carbonate
CID 155712779
ethyl 2-cyano-3-methyl-5-oxohexanoate
CID 11019822
3-acetylhexane-2,5-dione;titanium
CID 87654049

Frequently Asked Questions

What is the IUPAC name of bis(cyanomethyl) 2-(2-oxopropyl)propanedioate?
The IUPAC name of bis(cyanomethyl) 2-(2-oxopropyl)propanedioate (CID 130219861) is bis(cyanomethyl) 2-(2-oxopropyl)propanedioate.
What is the SMILES notation for bis(cyanomethyl) 2-(2-oxopropyl)propanedioate?
The canonical SMILES for bis(cyanomethyl) 2-(2-oxopropyl)propanedioate is CC(=O)CC(C(=O)OCC#N)C(=O)OCC#N.
What is the InChIKey of bis(cyanomethyl) 2-(2-oxopropyl)propanedioate?
The InChIKey is HKVDYQGBNGRTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-7(13)6-8(9(14)16-4-2-11)10(15)17-5-3-12/h8H,4-6H2,1H3.
What are the key properties of bis(cyanomethyl) 2-(2-oxopropyl)propanedioate?
bis(cyanomethyl) 2-(2-oxopropyl)propanedioate has a molecular weight of 238.20 g/mol, XLogP of -0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyanomethyl) 2-(2-oxopropyl)propanedioate is sourced from PubChem (CID 130219861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).