methyl 2-isocyanatohexanoate

C8H13NO3 — CID 22163534

IUPACmethyl 2-isocyanatohexanoate
SMILESCCCCC(N=C=O)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-3-4-5-7(9-6-10)8(11)12-2/h7H,3-5H2,1-2H3
InChIKeyZQXIPRSNGOGSGV-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.05
Rot. Bonds5

About methyl 2-isocyanatohexanoate

methyl 2-isocyanatohexanoate (PubChem CID 22163534) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-isocyanatohexanoate.

Molecular Properties

Compound Namemethyl 2-isocyanatohexanoate
PubChem CID22163534
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-isocyanatohexanoate
SMILESCCCCC(N=C=O)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-3-4-5-7(9-6-10)8(11)12-2/h7H,3-5H2,1-2H3
InChIKeyZQXIPRSNGOGSGV-UHFFFAOYSA-N
XLogP1.05
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanatohexanoate?
The IUPAC name of methyl 2-isocyanatohexanoate (CID 22163534) is methyl 2-isocyanatohexanoate.
What is the SMILES notation for methyl 2-isocyanatohexanoate?
The canonical SMILES for methyl 2-isocyanatohexanoate is CCCCC(N=C=O)C(=O)OC.
What is the InChIKey of methyl 2-isocyanatohexanoate?
The InChIKey is ZQXIPRSNGOGSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-5-7(9-6-10)8(11)12-2/h7H,3-5H2,1-2H3.
What are the key properties of methyl 2-isocyanatohexanoate?
methyl 2-isocyanatohexanoate has a molecular weight of 171.20 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanatohexanoate is sourced from PubChem (CID 22163534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).