methyl 2-isocyano-3-methylbutanoate

C7H11NO2 — CID 2734777

IUPACmethyl 2-isocyano-3-methylbutanoate
SMILES[C-]#[N+]C(C(=O)OC)C(C)C
InChIInChI=1S/C7H11NO2/c1-5(2)6(8-3)7(9)10-4/h5-6H,1-2,4H3
InChIKeyWOTFMTYQJNZRLN-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.10
Rot. Bonds2

About methyl 2-isocyano-3-methylbutanoate

methyl 2-isocyano-3-methylbutanoate (PubChem CID 2734777) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl 2-isocyano-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-isocyano-3-methylbutanoate
PubChem CID2734777
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl 2-isocyano-3-methylbutanoate
SMILES[C-]#[N+]C(C(=O)OC)C(C)C
InChIInChI=1S/C7H11NO2/c1-5(2)6(8-3)7(9)10-4/h5-6H,1-2,4H3
InChIKeyWOTFMTYQJNZRLN-UHFFFAOYSA-N
XLogP1.10
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.10
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-3-methylbutanoate?
The IUPAC name of methyl 2-isocyano-3-methylbutanoate (CID 2734777) is methyl 2-isocyano-3-methylbutanoate.
What is the SMILES notation for methyl 2-isocyano-3-methylbutanoate?
The canonical SMILES for methyl 2-isocyano-3-methylbutanoate is [C-]#[N+]C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-isocyano-3-methylbutanoate?
The InChIKey is WOTFMTYQJNZRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(2)6(8-3)7(9)10-4/h5-6H,1-2,4H3.
What are the key properties of methyl 2-isocyano-3-methylbutanoate?
methyl 2-isocyano-3-methylbutanoate has a molecular weight of 141.17 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyano-3-methylbutanoate is sourced from PubChem (CID 2734777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).