(cyanoamino) 2-methylbut-2-enoate

C6H8N2O2 — CID 57277812

IUPAC(cyanoamino) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)ONC#N
InChIInChI=1S/C6H8N2O2/c1-3-5(2)6(9)10-8-4-7/h3,8H,1-2H3
InChIKeyYQVXLSGLCSRVHK-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.48
Rot. Bonds2

About (cyanoamino) 2-methylbut-2-enoate

(cyanoamino) 2-methylbut-2-enoate (PubChem CID 57277812) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is (cyanoamino) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(cyanoamino) 2-methylbut-2-enoate
PubChem CID57277812
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name(cyanoamino) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)ONC#N
InChIInChI=1S/C6H8N2O2/c1-3-5(2)6(9)10-8-4-7/h3,8H,1-2H3
InChIKeyYQVXLSGLCSRVHK-UHFFFAOYSA-N
XLogP0.48
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (cyanoamino) 2-methylbut-2-enoate?
The IUPAC name of (cyanoamino) 2-methylbut-2-enoate (CID 57277812) is (cyanoamino) 2-methylbut-2-enoate.
What is the SMILES notation for (cyanoamino) 2-methylbut-2-enoate?
The canonical SMILES for (cyanoamino) 2-methylbut-2-enoate is CC=C(C)C(=O)ONC#N.
What is the InChIKey of (cyanoamino) 2-methylbut-2-enoate?
The InChIKey is YQVXLSGLCSRVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-3-5(2)6(9)10-8-4-7/h3,8H,1-2H3.
What are the key properties of (cyanoamino) 2-methylbut-2-enoate?
(cyanoamino) 2-methylbut-2-enoate has a molecular weight of 140.14 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (cyanoamino) 2-methylbut-2-enoate is sourced from PubChem (CID 57277812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).