methyl 2-isocyano-2,4-dimethylpentanoate

C9H15NO2 — CID 2759425

IUPACmethyl 2-isocyano-2,4-dimethylpentanoate
SMILES[C-]#[N+]C(C)(CC(C)C)C(=O)OC
InChIInChI=1S/C9H15NO2/c1-7(2)6-9(3,10-4)8(11)12-5/h7H,6H2,1-3,5H3
InChIKeyWBBLGBLTTADXTD-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.88
Rot. Bonds3

About methyl 2-isocyano-2,4-dimethylpentanoate

methyl 2-isocyano-2,4-dimethylpentanoate (PubChem CID 2759425) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2-isocyano-2,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-isocyano-2,4-dimethylpentanoate
PubChem CID2759425
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2-isocyano-2,4-dimethylpentanoate
SMILES[C-]#[N+]C(C)(CC(C)C)C(=O)OC
InChIInChI=1S/C9H15NO2/c1-7(2)6-9(3,10-4)8(11)12-5/h7H,6H2,1-3,5H3
InChIKeyWBBLGBLTTADXTD-UHFFFAOYSA-N
XLogP1.88
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 2-isocyano-2,4-dimethylpentanoate?
The IUPAC name of methyl 2-isocyano-2,4-dimethylpentanoate (CID 2759425) is methyl 2-isocyano-2,4-dimethylpentanoate.
What is the SMILES notation for methyl 2-isocyano-2,4-dimethylpentanoate?
The canonical SMILES for methyl 2-isocyano-2,4-dimethylpentanoate is [C-]#[N+]C(C)(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-isocyano-2,4-dimethylpentanoate?
The InChIKey is WBBLGBLTTADXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)6-9(3,10-4)8(11)12-5/h7H,6H2,1-3,5H3.
What are the key properties of methyl 2-isocyano-2,4-dimethylpentanoate?
methyl 2-isocyano-2,4-dimethylpentanoate has a molecular weight of 169.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyano-2,4-dimethylpentanoate is sourced from PubChem (CID 2759425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).