1,4-bis(3-isocyanatopropoxy)butane

C12H20N2O4 — CID 22446077

IUPAC1,4-bis(3-isocyanatopropoxy)butane
SMILESO=C=NCCCOCCCCOCCCN=C=O
InChIInChI=1S/C12H20N2O4/c15-11-13-5-3-9-17-7-1-2-8-18-10-4-6-14-12-16/h1-10H2
InChIKeyUCNYQTMQSMPYNE-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.25
Rot. Bonds13

About 1,4-bis(3-isocyanatopropoxy)butane

1,4-bis(3-isocyanatopropoxy)butane (PubChem CID 22446077) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1,4-bis(3-isocyanatopropoxy)butane.

Molecular Properties

Compound Name1,4-bis(3-isocyanatopropoxy)butane
PubChem CID22446077
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1,4-bis(3-isocyanatopropoxy)butane
SMILESO=C=NCCCOCCCCOCCCN=C=O
InChIInChI=1S/C12H20N2O4/c15-11-13-5-3-9-17-7-1-2-8-18-10-4-6-14-12-16/h1-10H2
InChIKeyUCNYQTMQSMPYNE-UHFFFAOYSA-N
XLogP1.25
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,4-bis(3-isocyanatopropoxy)butane?
The IUPAC name of 1,4-bis(3-isocyanatopropoxy)butane (CID 22446077) is 1,4-bis(3-isocyanatopropoxy)butane.
What is the SMILES notation for 1,4-bis(3-isocyanatopropoxy)butane?
The canonical SMILES for 1,4-bis(3-isocyanatopropoxy)butane is O=C=NCCCOCCCCOCCCN=C=O.
What is the InChIKey of 1,4-bis(3-isocyanatopropoxy)butane?
The InChIKey is UCNYQTMQSMPYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c15-11-13-5-3-9-17-7-1-2-8-18-10-4-6-14-12-16/h1-10H2.
What are the key properties of 1,4-bis(3-isocyanatopropoxy)butane?
1,4-bis(3-isocyanatopropoxy)butane has a molecular weight of 256.30 g/mol, XLogP of 1.25, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-isocyanatopropoxy)butane is sourced from PubChem (CID 22446077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).