3-(dimethylamino)-2,3-dioxopropanoyl cyanide

C6H6N2O3 — CID 18719618

IUPAC3-(dimethylamino)-2,3-dioxopropanoyl cyanide
SMILESCN(C)C(=O)C(=O)C(=O)C#N
InChIInChI=1S/C6H6N2O3/c1-8(2)6(11)5(10)4(9)3-7/h1-2H3
InChIKeyMTTAYHDPBQZIGW-UHFFFAOYSA-N
MW154.12 g/mol
LogP-1.26
Rot. Bonds2

About 3-(dimethylamino)-2,3-dioxopropanoyl cyanide

3-(dimethylamino)-2,3-dioxopropanoyl cyanide (PubChem CID 18719618) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-(dimethylamino)-2,3-dioxopropanoyl cyanide.

Molecular Properties

Compound Name3-(dimethylamino)-2,3-dioxopropanoyl cyanide
PubChem CID18719618
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name3-(dimethylamino)-2,3-dioxopropanoyl cyanide
SMILESCN(C)C(=O)C(=O)C(=O)C#N
InChIInChI=1S/C6H6N2O3/c1-8(2)6(11)5(10)4(9)3-7/h1-2H3
InChIKeyMTTAYHDPBQZIGW-UHFFFAOYSA-N
XLogP-1.26
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2,3-dioxopropanoyl cyanide?
The IUPAC name of 3-(dimethylamino)-2,3-dioxopropanoyl cyanide (CID 18719618) is 3-(dimethylamino)-2,3-dioxopropanoyl cyanide.
What is the SMILES notation for 3-(dimethylamino)-2,3-dioxopropanoyl cyanide?
The canonical SMILES for 3-(dimethylamino)-2,3-dioxopropanoyl cyanide is CN(C)C(=O)C(=O)C(=O)C#N.
What is the InChIKey of 3-(dimethylamino)-2,3-dioxopropanoyl cyanide?
The InChIKey is MTTAYHDPBQZIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-8(2)6(11)5(10)4(9)3-7/h1-2H3.
What are the key properties of 3-(dimethylamino)-2,3-dioxopropanoyl cyanide?
3-(dimethylamino)-2,3-dioxopropanoyl cyanide has a molecular weight of 154.12 g/mol, XLogP of -1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2,3-dioxopropanoyl cyanide is sourced from PubChem (CID 18719618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).