dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate

C12H16N2O4 — CID 132599589

IUPACdimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(CC#N)CCC#N
InChIInChI=1S/C12H16N2O4/c1-17-11(15)8-10(12(16)18-2)9(5-7-14)4-3-6-13/h9-10H,3-5,8H2,1-2H3
InChIKeyNVUSDCKSENKYAQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.17
Rot. Bonds7

About dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate

dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate (PubChem CID 132599589) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate
PubChem CID132599589
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namedimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(CC#N)CCC#N
InChIInChI=1S/C12H16N2O4/c1-17-11(15)8-10(12(16)18-2)9(5-7-14)4-3-6-13/h9-10H,3-5,8H2,1-2H3
InChIKeyNVUSDCKSENKYAQ-UHFFFAOYSA-N
XLogP1.17
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate
CID 122220915
Dimethyl 2-(4-cyano-2-methylbutan-2-yl)butanedioate
CID 132599590
Dimethyl 5-cyanononanedioate
CID 134849649
Methyl 4-(1-cyanoethyl)-4-methylheptanoate
CID 134916331
Dimethyl 4,4-dicyanoheptanedioate
CID 3283908
dimethyl (2R,3S)-2,3-bis(2-cyanoethyl)-2,3-dimethylbutanedioate
CID 5325220
Methyl 8-cyano-5-methyl-4-oxooctanoate
CID 10420679
Methyl 2-cyano-3-propylhexanoate
CID 21679538
Methyl 3-butyl-2-cyanoheptanoate
CID 21679539
Methyl 2-cyano-3-pentyloctanoate
CID 21679540
Methyl 2-cyano-3-hexylnonanoate
CID 21679541
Cyclobutanecarboxylic acid, 2-(cyanomethyl)-, methyl ester, trans-
CID 45090137

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate?
The IUPAC name of dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate (CID 132599589) is dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate?
The canonical SMILES for dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate is COC(=O)CC(C(=O)OC)C(CC#N)CCC#N.
What is the InChIKey of dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate?
The InChIKey is NVUSDCKSENKYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-11(15)8-10(12(16)18-2)9(5-7-14)4-3-6-13/h9-10H,3-5,8H2,1-2H3.
What are the key properties of dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate?
dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate has a molecular weight of 252.27 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate is sourced from PubChem (CID 132599589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).