1-(2-isocyanatoethoxy)butane

C7H13NO2 — CID 57160711

IUPAC1-(2-isocyanatoethoxy)butane
SMILESCCCCOCCN=C=O
InChIInChI=1S/C7H13NO2/c1-2-3-5-10-6-4-8-7-9/h2-6H2,1H3
InChIKeyPTDHBZFQKOXBQJ-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.14
Rot. Bonds6

About 1-(2-isocyanatoethoxy)butane

1-(2-isocyanatoethoxy)butane (PubChem CID 57160711) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-(2-isocyanatoethoxy)butane.

Molecular Properties

Compound Name1-(2-isocyanatoethoxy)butane
PubChem CID57160711
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-(2-isocyanatoethoxy)butane
SMILESCCCCOCCN=C=O
InChIInChI=1S/C7H13NO2/c1-2-3-5-10-6-4-8-7-9/h2-6H2,1H3
InChIKeyPTDHBZFQKOXBQJ-UHFFFAOYSA-N
XLogP1.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

Butyl isocyanatoacetate
CID 86921
Ethane, 1-ethoxy-2-isocyanato-
CID 12017510
1-Isocyanato-2-methoxyethane
CID 14405007
1-Isocyanato-2-(2-methoxyethoxy)ethane
CID 20254109
1-Ethoxy-3-isocyanatopropane
CID 15430779
2-Isocyanato-1-methoxypropane
CID 63109810
2-Isocyanato-1-methoxybutane
CID 64405183
1-(1-Isocyanatoethoxy)butane
CID 12357592
2-Isocyanato-1-(2-isocyanatopropoxy)propane
CID 10954200
1-Isocyanato-2-(1-isocyanatopropan-2-yloxy)propane
CID 11052312
1-(3-Isocyanatopropoxy)butane
CID 17132555
1-Ethoxy-1-isocyanatopropane
CID 18003110

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatoethoxy)butane?
The IUPAC name of 1-(2-isocyanatoethoxy)butane (CID 57160711) is 1-(2-isocyanatoethoxy)butane.
What is the SMILES notation for 1-(2-isocyanatoethoxy)butane?
The canonical SMILES for 1-(2-isocyanatoethoxy)butane is CCCCOCCN=C=O.
What is the InChIKey of 1-(2-isocyanatoethoxy)butane?
The InChIKey is PTDHBZFQKOXBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-3-5-10-6-4-8-7-9/h2-6H2,1H3.
What are the key properties of 1-(2-isocyanatoethoxy)butane?
1-(2-isocyanatoethoxy)butane has a molecular weight of 143.19 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethoxy)butane is sourced from PubChem (CID 57160711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).