2-isocyanato-2-methylundecane

C13H25NO — CID 10059002

IUPAC2-isocyanato-2-methylundecane
SMILESCCCCCCCCCC(C)(C)N=C=O
InChIInChI=1S/C13H25NO/c1-4-5-6-7-8-9-10-11-13(2,3)14-12-15/h4-11H2,1-3H3
InChIKeyFQOGOGPDMJPBFZ-UHFFFAOYSA-N
MW211.35 g/mol
LogP4.24
Rot. Bonds9

About 2-isocyanato-2-methylundecane

2-isocyanato-2-methylundecane (PubChem CID 10059002) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-isocyanato-2-methylundecane.

Molecular Properties

Compound Name2-isocyanato-2-methylundecane
PubChem CID10059002
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2-isocyanato-2-methylundecane
SMILESCCCCCCCCCC(C)(C)N=C=O
InChIInChI=1S/C13H25NO/c1-4-5-6-7-8-9-10-11-13(2,3)14-12-15/h4-11H2,1-3H3
InChIKeyFQOGOGPDMJPBFZ-UHFFFAOYSA-N
XLogP4.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-methylundecane?
The IUPAC name of 2-isocyanato-2-methylundecane (CID 10059002) is 2-isocyanato-2-methylundecane.
What is the SMILES notation for 2-isocyanato-2-methylundecane?
The canonical SMILES for 2-isocyanato-2-methylundecane is CCCCCCCCCC(C)(C)N=C=O.
What is the InChIKey of 2-isocyanato-2-methylundecane?
The InChIKey is FQOGOGPDMJPBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-5-6-7-8-9-10-11-13(2,3)14-12-15/h4-11H2,1-3H3.
What are the key properties of 2-isocyanato-2-methylundecane?
2-isocyanato-2-methylundecane has a molecular weight of 211.35 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-methylundecane is sourced from PubChem (CID 10059002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).