methyl 2-cyano-6-isocyanatohexanoate

C9H12N2O3 — CID 142232935

IUPACmethyl 2-cyano-6-isocyanatohexanoate
SMILESCOC(=O)C(C#N)CCCCN=C=O
InChIInChI=1S/C9H12N2O3/c1-14-9(13)8(6-10)4-2-3-5-11-7-12/h8H,2-5H2,1H3
InChIKeyWIPWWYPADFQUNA-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.81
Rot. Bonds6

About methyl 2-cyano-6-isocyanatohexanoate

methyl 2-cyano-6-isocyanatohexanoate (PubChem CID 142232935) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 2-cyano-6-isocyanatohexanoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-isocyanatohexanoate
PubChem CID142232935
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 2-cyano-6-isocyanatohexanoate
SMILESCOC(=O)C(C#N)CCCCN=C=O
InChIInChI=1S/C9H12N2O3/c1-14-9(13)8(6-10)4-2-3-5-11-7-12/h8H,2-5H2,1H3
InChIKeyWIPWWYPADFQUNA-UHFFFAOYSA-N
XLogP0.81
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-Isocyanatoethyl 2-cyano-6-isocyanatohexanoate
CID 89026826
methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
CID 123922441

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-isocyanatohexanoate?
The IUPAC name of methyl 2-cyano-6-isocyanatohexanoate (CID 142232935) is methyl 2-cyano-6-isocyanatohexanoate.
What is the SMILES notation for methyl 2-cyano-6-isocyanatohexanoate?
The canonical SMILES for methyl 2-cyano-6-isocyanatohexanoate is COC(=O)C(C#N)CCCCN=C=O.
What is the InChIKey of methyl 2-cyano-6-isocyanatohexanoate?
The InChIKey is WIPWWYPADFQUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-9(13)8(6-10)4-2-3-5-11-7-12/h8H,2-5H2,1H3.
What are the key properties of methyl 2-cyano-6-isocyanatohexanoate?
methyl 2-cyano-6-isocyanatohexanoate has a molecular weight of 196.21 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-isocyanatohexanoate is sourced from PubChem (CID 142232935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).