methyl 2-isocyanohexanoate

C8H13NO2 — CID 2759452

IUPACmethyl 2-isocyanohexanoate
SMILES[C-]#[N+]C(CCCC)C(=O)OC
InChIInChI=1S/C8H13NO2/c1-4-5-6-7(9-2)8(10)11-3/h7H,4-6H2,1,3H3
InChIKeyHFISWXFLYQOROF-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.64
Rot. Bonds4

About methyl 2-isocyanohexanoate

methyl 2-isocyanohexanoate (PubChem CID 2759452) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl 2-isocyanohexanoate.

Molecular Properties

Compound Namemethyl 2-isocyanohexanoate
PubChem CID2759452
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl 2-isocyanohexanoate
SMILES[C-]#[N+]C(CCCC)C(=O)OC
InChIInChI=1S/C8H13NO2/c1-4-5-6-7(9-2)8(10)11-3/h7H,4-6H2,1,3H3
InChIKeyHFISWXFLYQOROF-UHFFFAOYSA-N
XLogP1.64
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.64
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-isocyanohexanoate?
The IUPAC name of methyl 2-isocyanohexanoate (CID 2759452) is methyl 2-isocyanohexanoate.
What is the SMILES notation for methyl 2-isocyanohexanoate?
The canonical SMILES for methyl 2-isocyanohexanoate is [C-]#[N+]C(CCCC)C(=O)OC.
What is the InChIKey of methyl 2-isocyanohexanoate?
The InChIKey is HFISWXFLYQOROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-5-6-7(9-2)8(10)11-3/h7H,4-6H2,1,3H3.
What are the key properties of methyl 2-isocyanohexanoate?
methyl 2-isocyanohexanoate has a molecular weight of 155.20 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanohexanoate is sourced from PubChem (CID 2759452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).