dimethyl 2-isocyanobutanedioate

C7H9NO4 — CID 2759468

IUPACdimethyl 2-isocyanobutanedioate
SMILES[C-]#[N+]C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C7H9NO4/c1-8-5(7(10)12-3)4-6(9)11-2/h5H,4H2,2-3H3
InChIKeyZMXWGHUWPDLSEV-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.01
Rot. Bonds3

About dimethyl 2-isocyanobutanedioate

dimethyl 2-isocyanobutanedioate (PubChem CID 2759468) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is dimethyl 2-isocyanobutanedioate.

Molecular Properties

Compound Namedimethyl 2-isocyanobutanedioate
PubChem CID2759468
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Namedimethyl 2-isocyanobutanedioate
SMILES[C-]#[N+]C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C7H9NO4/c1-8-5(7(10)12-3)4-6(9)11-2/h5H,4H2,2-3H3
InChIKeyZMXWGHUWPDLSEV-UHFFFAOYSA-N
XLogP0.01
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-isocyanobutanedioate?
The IUPAC name of dimethyl 2-isocyanobutanedioate (CID 2759468) is dimethyl 2-isocyanobutanedioate.
What is the SMILES notation for dimethyl 2-isocyanobutanedioate?
The canonical SMILES for dimethyl 2-isocyanobutanedioate is [C-]#[N+]C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-isocyanobutanedioate?
The InChIKey is ZMXWGHUWPDLSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-8-5(7(10)12-3)4-6(9)11-2/h5H,4H2,2-3H3.
What are the key properties of dimethyl 2-isocyanobutanedioate?
dimethyl 2-isocyanobutanedioate has a molecular weight of 171.15 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-isocyanobutanedioate is sourced from PubChem (CID 2759468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).