4-isocyanatobutyl 3-isocyanatopropanoate

C9H12N2O4 — CID 14401193

IUPAC4-isocyanatobutyl 3-isocyanatopropanoate
SMILESO=C=NCCCCOC(=O)CCN=C=O
InChIInChI=1S/C9H12N2O4/c12-7-10-4-1-2-6-15-9(14)3-5-11-8-13/h1-6H2
InChIKeyCDKPJYVVNPSLRQ-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.37
Rot. Bonds8

About 4-isocyanatobutyl 3-isocyanatopropanoate

4-isocyanatobutyl 3-isocyanatopropanoate (PubChem CID 14401193) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 4-isocyanatobutyl 3-isocyanatopropanoate.

Molecular Properties

Compound Name4-isocyanatobutyl 3-isocyanatopropanoate
PubChem CID14401193
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name4-isocyanatobutyl 3-isocyanatopropanoate
SMILESO=C=NCCCCOC(=O)CCN=C=O
InChIInChI=1S/C9H12N2O4/c12-7-10-4-1-2-6-15-9(14)3-5-11-8-13/h1-6H2
InChIKeyCDKPJYVVNPSLRQ-UHFFFAOYSA-N
XLogP0.37
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.37
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 4-isocyanatobutyl 3-isocyanatopropanoate?
The IUPAC name of 4-isocyanatobutyl 3-isocyanatopropanoate (CID 14401193) is 4-isocyanatobutyl 3-isocyanatopropanoate.
What is the SMILES notation for 4-isocyanatobutyl 3-isocyanatopropanoate?
The canonical SMILES for 4-isocyanatobutyl 3-isocyanatopropanoate is O=C=NCCCCOC(=O)CCN=C=O.
What is the InChIKey of 4-isocyanatobutyl 3-isocyanatopropanoate?
The InChIKey is CDKPJYVVNPSLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-7-10-4-1-2-6-15-9(14)3-5-11-8-13/h1-6H2.
What are the key properties of 4-isocyanatobutyl 3-isocyanatopropanoate?
4-isocyanatobutyl 3-isocyanatopropanoate has a molecular weight of 212.20 g/mol, XLogP of 0.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatobutyl 3-isocyanatopropanoate is sourced from PubChem (CID 14401193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).