dimethyl 2-isocyanatopropanedioate

C6H7NO5 — CID 14876291

IUPACdimethyl 2-isocyanatopropanedioate
SMILESCOC(=O)C(N=C=O)C(=O)OC
InChIInChI=1S/C6H7NO5/c1-11-5(9)4(7-3-8)6(10)12-2/h4H,1-2H3
InChIKeyAZTOPCFVPOOGIH-UHFFFAOYSA-N
MW173.12 g/mol
LogP-0.96
Rot. Bonds3

About dimethyl 2-isocyanatopropanedioate

dimethyl 2-isocyanatopropanedioate (PubChem CID 14876291) has the molecular formula C6H7NO5 and a molecular weight of 173.12 g/mol. Its IUPAC name is dimethyl 2-isocyanatopropanedioate.

Molecular Properties

Compound Namedimethyl 2-isocyanatopropanedioate
PubChem CID14876291
Molecular FormulaC6H7NO5
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Namedimethyl 2-isocyanatopropanedioate
SMILESCOC(=O)C(N=C=O)C(=O)OC
InChIInChI=1S/C6H7NO5/c1-11-5(9)4(7-3-8)6(10)12-2/h4H,1-2H3
InChIKeyAZTOPCFVPOOGIH-UHFFFAOYSA-N
XLogP-0.96
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-isocyanatopropanedioate?
The IUPAC name of dimethyl 2-isocyanatopropanedioate (CID 14876291) is dimethyl 2-isocyanatopropanedioate.
What is the SMILES notation for dimethyl 2-isocyanatopropanedioate?
The canonical SMILES for dimethyl 2-isocyanatopropanedioate is COC(=O)C(N=C=O)C(=O)OC.
What is the InChIKey of dimethyl 2-isocyanatopropanedioate?
The InChIKey is AZTOPCFVPOOGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5/c1-11-5(9)4(7-3-8)6(10)12-2/h4H,1-2H3.
What are the key properties of dimethyl 2-isocyanatopropanedioate?
dimethyl 2-isocyanatopropanedioate has a molecular weight of 173.12 g/mol, XLogP of -0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-isocyanatopropanedioate is sourced from PubChem (CID 14876291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).