tert-butyl 2-cyano-2-isocyanopropanoate

C9H12N2O2 — CID 10899271

IUPACtert-butyl 2-cyano-2-isocyanopropanoate
SMILES[C-]#[N+]C(C)(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H12N2O2/c1-8(2,3)13-7(12)9(4,6-10)11-5/h1-4H3
InChIKeyYQBCKFXJMYLVEO-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.53
Rot. Bonds1

About tert-butyl 2-cyano-2-isocyanopropanoate

tert-butyl 2-cyano-2-isocyanopropanoate (PubChem CID 10899271) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-isocyanopropanoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-isocyanopropanoate
PubChem CID10899271
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Nametert-butyl 2-cyano-2-isocyanopropanoate
SMILES[C-]#[N+]C(C)(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H12N2O2/c1-8(2,3)13-7(12)9(4,6-10)11-5/h1-4H3
InChIKeyYQBCKFXJMYLVEO-UHFFFAOYSA-N
XLogP1.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate
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tert-butyl 3-(2-chloropropanoylamino)-2,2-dimethylpropanoate
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CID 72724003
CID 72724003
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-isocyanopropanoate?
The IUPAC name of tert-butyl 2-cyano-2-isocyanopropanoate (CID 10899271) is tert-butyl 2-cyano-2-isocyanopropanoate.
What is the SMILES notation for tert-butyl 2-cyano-2-isocyanopropanoate?
The canonical SMILES for tert-butyl 2-cyano-2-isocyanopropanoate is [C-]#[N+]C(C)(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-cyano-2-isocyanopropanoate?
The InChIKey is YQBCKFXJMYLVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-8(2,3)13-7(12)9(4,6-10)11-5/h1-4H3.
What are the key properties of tert-butyl 2-cyano-2-isocyanopropanoate?
tert-butyl 2-cyano-2-isocyanopropanoate has a molecular weight of 180.21 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-isocyanopropanoate is sourced from PubChem (CID 10899271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).