methyl 2-isocyanatononanoate

C11H19NO3 — CID 141217801

IUPACmethyl 2-isocyanatononanoate
SMILESCCCCCCCC(N=C=O)C(=O)OC
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-7-8-10(12-9-13)11(14)15-2/h10H,3-8H2,1-2H3
InChIKeyHWWDJMXINZNKBX-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.22
Rot. Bonds8

About methyl 2-isocyanatononanoate

methyl 2-isocyanatononanoate (PubChem CID 141217801) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 2-isocyanatononanoate.

Molecular Properties

Compound Namemethyl 2-isocyanatononanoate
PubChem CID141217801
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 2-isocyanatononanoate
SMILESCCCCCCCC(N=C=O)C(=O)OC
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-7-8-10(12-9-13)11(14)15-2/h10H,3-8H2,1-2H3
InChIKeyHWWDJMXINZNKBX-UHFFFAOYSA-N
XLogP2.22
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-isocyanatooctanoate
CID 145435405
methyl 2-isocyanatohexanoate
CID 22163534
ethyl 2-isocyanatohexanoate
CID 86762632
tert-butyl 2-isocyanatoheptanoate
CID 72558568
1-ethoxy-3-isocyanatooctan-2-one
CID 156517045
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
ethyl 2,6-diisocyanatohexanoate
CID 10013919
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
methyl 2-undecyltridecanoate
CID 176610383
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
dimethyl 2-dodecylpropanedioate
CID 158514957

Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanatononanoate?
The IUPAC name of methyl 2-isocyanatononanoate (CID 141217801) is methyl 2-isocyanatononanoate.
What is the SMILES notation for methyl 2-isocyanatononanoate?
The canonical SMILES for methyl 2-isocyanatononanoate is CCCCCCCC(N=C=O)C(=O)OC.
What is the InChIKey of methyl 2-isocyanatononanoate?
The InChIKey is HWWDJMXINZNKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-4-5-6-7-8-10(12-9-13)11(14)15-2/h10H,3-8H2,1-2H3.
What are the key properties of methyl 2-isocyanatononanoate?
methyl 2-isocyanatononanoate has a molecular weight of 213.28 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanatononanoate is sourced from PubChem (CID 141217801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).