isocyanomethyl 2-methylbutanoate

C7H11NO2 — CID 59266759

IUPACisocyanomethyl 2-methylbutanoate
SMILES[C-]#[N+]COC(=O)C(C)CC
InChIInChI=1S/C7H11NO2/c1-4-6(2)7(9)10-5-8-3/h6H,4-5H2,1-2H3
InChIKeyMAODRQZWSIPMIY-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.45
Rot. Bonds3

About isocyanomethyl 2-methylbutanoate

isocyanomethyl 2-methylbutanoate (PubChem CID 59266759) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is isocyanomethyl 2-methylbutanoate.

Molecular Properties

Compound Nameisocyanomethyl 2-methylbutanoate
PubChem CID59266759
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Nameisocyanomethyl 2-methylbutanoate
SMILES[C-]#[N+]COC(=O)C(C)CC
InChIInChI=1S/C7H11NO2/c1-4-6(2)7(9)10-5-8-3/h6H,4-5H2,1-2H3
InChIKeyMAODRQZWSIPMIY-UHFFFAOYSA-N
XLogP1.45
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.45
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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Related Compounds

2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
ethane;ethyl 2-methylbutanoate
CID 144747106
propyl (2R)-2-methylbutanoate
CID 86306230
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
methylsilylmethyl 2-methylbutanoate
CID 159920193
3-methylpentyl 2-methylbutanoate
CID 3019319
3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
CID 59923299
CID 59923299
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973

Frequently Asked Questions

What is the IUPAC name of isocyanomethyl 2-methylbutanoate?
The IUPAC name of isocyanomethyl 2-methylbutanoate (CID 59266759) is isocyanomethyl 2-methylbutanoate.
What is the SMILES notation for isocyanomethyl 2-methylbutanoate?
The canonical SMILES for isocyanomethyl 2-methylbutanoate is [C-]#[N+]COC(=O)C(C)CC.
What is the InChIKey of isocyanomethyl 2-methylbutanoate?
The InChIKey is MAODRQZWSIPMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-4-6(2)7(9)10-5-8-3/h6H,4-5H2,1-2H3.
What are the key properties of isocyanomethyl 2-methylbutanoate?
isocyanomethyl 2-methylbutanoate has a molecular weight of 141.17 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanomethyl 2-methylbutanoate is sourced from PubChem (CID 59266759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).