dimethyl 2-isocyanopropanedioate

C6H7NO4 — CID 101200464

IUPACdimethyl 2-isocyanopropanedioate
SMILES[C-]#[N+]C(C(=O)OC)C(=O)OC
InChIInChI=1S/C6H7NO4/c1-7-4(5(8)10-2)6(9)11-3/h4H,2-3H3
InChIKeyPVIMZWSXALHWEG-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.38
Rot. Bonds2

About dimethyl 2-isocyanopropanedioate

dimethyl 2-isocyanopropanedioate (PubChem CID 101200464) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is dimethyl 2-isocyanopropanedioate.

Molecular Properties

Compound Namedimethyl 2-isocyanopropanedioate
PubChem CID101200464
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Namedimethyl 2-isocyanopropanedioate
SMILES[C-]#[N+]C(C(=O)OC)C(=O)OC
InChIInChI=1S/C6H7NO4/c1-7-4(5(8)10-2)6(9)11-3/h4H,2-3H3
InChIKeyPVIMZWSXALHWEG-UHFFFAOYSA-N
XLogP-0.38
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-isocyanopropanedioate?
The IUPAC name of dimethyl 2-isocyanopropanedioate (CID 101200464) is dimethyl 2-isocyanopropanedioate.
What is the SMILES notation for dimethyl 2-isocyanopropanedioate?
The canonical SMILES for dimethyl 2-isocyanopropanedioate is [C-]#[N+]C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-isocyanopropanedioate?
The InChIKey is PVIMZWSXALHWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-7-4(5(8)10-2)6(9)11-3/h4H,2-3H3.
What are the key properties of dimethyl 2-isocyanopropanedioate?
dimethyl 2-isocyanopropanedioate has a molecular weight of 157.12 g/mol, XLogP of -0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-isocyanopropanedioate is sourced from PubChem (CID 101200464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).