ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate

C13H17N5O2 — CID 140718466

IUPACethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate
SMILES[C-]#[N+]C(C#N)C(C)(C(=O)OCC)c1cn(C(C)C)nn1
InChIInChI=1S/C13H17N5O2/c1-6-20-12(19)13(4,10(7-14)15-5)11-8-18(9(2)3)17-16-11/h8-10H,6H2,1-4H3
InChIKeyAFRIHPVGLKMGEZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.49
Rot. Bonds5

About ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate

ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate (PubChem CID 140718466) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate
PubChem CID140718466
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Nameethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate
SMILES[C-]#[N+]C(C#N)C(C)(C(=O)OCC)c1cn(C(C)C)nn1
InChIInChI=1S/C13H17N5O2/c1-6-20-12(19)13(4,10(7-14)15-5)11-8-18(9(2)3)17-16-11/h8-10H,6H2,1-4H3
InChIKeyAFRIHPVGLKMGEZ-UHFFFAOYSA-N
XLogP1.49
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate?
The IUPAC name of ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate (CID 140718466) is ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate is [C-]#[N+]C(C#N)C(C)(C(=O)OCC)c1cn(C(C)C)nn1.
What is the InChIKey of ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate?
The InChIKey is AFRIHPVGLKMGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-6-20-12(19)13(4,10(7-14)15-5)11-8-18(9(2)3)17-16-11/h8-10H,6H2,1-4H3.
What are the key properties of ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate?
ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate has a molecular weight of 275.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-isocyano-2-methyl-2-(1-propan-2-yltriazol-4-yl)propanoate is sourced from PubChem (CID 140718466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).