2-(2-isocyanatoethoxy)butane

C7H13NO2 — CID 20802046

IUPAC2-(2-isocyanatoethoxy)butane
SMILESCCC(C)OCCN=C=O
InChIInChI=1S/C7H13NO2/c1-3-7(2)10-5-4-8-6-9/h7H,3-5H2,1-2H3
InChIKeyGNBFTPHXXXGVHN-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.14
Rot. Bonds5

About 2-(2-isocyanatoethoxy)butane

2-(2-isocyanatoethoxy)butane (PubChem CID 20802046) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-(2-isocyanatoethoxy)butane.

Molecular Properties

Compound Name2-(2-isocyanatoethoxy)butane
PubChem CID20802046
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-(2-isocyanatoethoxy)butane
SMILESCCC(C)OCCN=C=O
InChIInChI=1S/C7H13NO2/c1-3-7(2)10-5-4-8-6-9/h7H,3-5H2,1-2H3
InChIKeyGNBFTPHXXXGVHN-UHFFFAOYSA-N
XLogP1.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-isocyanatoethoxy)butane?
The IUPAC name of 2-(2-isocyanatoethoxy)butane (CID 20802046) is 2-(2-isocyanatoethoxy)butane.
What is the SMILES notation for 2-(2-isocyanatoethoxy)butane?
The canonical SMILES for 2-(2-isocyanatoethoxy)butane is CCC(C)OCCN=C=O.
What is the InChIKey of 2-(2-isocyanatoethoxy)butane?
The InChIKey is GNBFTPHXXXGVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-7(2)10-5-4-8-6-9/h7H,3-5H2,1-2H3.
What are the key properties of 2-(2-isocyanatoethoxy)butane?
2-(2-isocyanatoethoxy)butane has a molecular weight of 143.19 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethoxy)butane is sourced from PubChem (CID 20802046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).