bis(cyanomethyl) 2-propan-2-ylpropanedioate

C10H12N2O4 — CID 130220065

IUPACbis(cyanomethyl) 2-propan-2-ylpropanedioate
SMILESCC(C)C(C(=O)OCC#N)C(=O)OCC#N
InChIInChI=1S/C10H12N2O4/c1-7(2)8(9(13)15-5-3-11)10(14)16-6-4-12/h7-8H,5-6H2,1-2H3
InChIKeyBQISSJMBZLIEAS-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.39
Rot. Bonds5

About bis(cyanomethyl) 2-propan-2-ylpropanedioate

bis(cyanomethyl) 2-propan-2-ylpropanedioate (PubChem CID 130220065) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is bis(cyanomethyl) 2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namebis(cyanomethyl) 2-propan-2-ylpropanedioate
PubChem CID130220065
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namebis(cyanomethyl) 2-propan-2-ylpropanedioate
SMILESCC(C)C(C(=O)OCC#N)C(=O)OCC#N
InChIInChI=1S/C10H12N2O4/c1-7(2)8(9(13)15-5-3-11)10(14)16-6-4-12/h7-8H,5-6H2,1-2H3
InChIKeyBQISSJMBZLIEAS-UHFFFAOYSA-N
XLogP0.39
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl 2-cyanopropanoate
CID 162130339
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
2-but-2-ynoxycarbonyl-3-methylbutanoic acid
CID 130219836
(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid
CID 54509092
bis(cyanomethyl) 2-prop-2-ynylpropanedioate
CID 130220026
cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564591
cyanomethyl 2-benzamido-3-methylpentanoate
CID 90672841
cyanomethyl 2-methylsulfanylacetate
CID 13155092

Frequently Asked Questions

What is the IUPAC name of bis(cyanomethyl) 2-propan-2-ylpropanedioate?
The IUPAC name of bis(cyanomethyl) 2-propan-2-ylpropanedioate (CID 130220065) is bis(cyanomethyl) 2-propan-2-ylpropanedioate.
What is the SMILES notation for bis(cyanomethyl) 2-propan-2-ylpropanedioate?
The canonical SMILES for bis(cyanomethyl) 2-propan-2-ylpropanedioate is CC(C)C(C(=O)OCC#N)C(=O)OCC#N.
What is the InChIKey of bis(cyanomethyl) 2-propan-2-ylpropanedioate?
The InChIKey is BQISSJMBZLIEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-7(2)8(9(13)15-5-3-11)10(14)16-6-4-12/h7-8H,5-6H2,1-2H3.
What are the key properties of bis(cyanomethyl) 2-propan-2-ylpropanedioate?
bis(cyanomethyl) 2-propan-2-ylpropanedioate has a molecular weight of 224.22 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyanomethyl) 2-propan-2-ylpropanedioate is sourced from PubChem (CID 130220065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).