3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane

C14H20N2O2 — CID 143349923

IUPAC3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCCC12CCC(C1)C(CCN=C=O)C2
InChIInChI=1S/C14H20N2O2/c17-10-15-6-1-4-14-5-2-12(8-14)13(9-14)3-7-16-11-18/h12-13H,1-9H2
InChIKeyGXZVODRAJCRSSZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.63
Rot. Bonds7

About 3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane

3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane (PubChem CID 143349923) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
PubChem CID143349923
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCCC12CCC(C1)C(CCN=C=O)C2
InChIInChI=1S/C14H20N2O2/c17-10-15-6-1-4-14-5-2-12(8-14)13(9-14)3-7-16-11-18/h12-13H,1-9H2
InChIKeyGXZVODRAJCRSSZ-UHFFFAOYSA-N
XLogP2.63
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The IUPAC name of 3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane (CID 143349923) is 3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane is O=C=NCCCC12CCC(C1)C(CCN=C=O)C2.
What is the InChIKey of 3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The InChIKey is GXZVODRAJCRSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-10-15-6-1-4-14-5-2-12(8-14)13(9-14)3-7-16-11-18/h12-13H,1-9H2.
What are the key properties of 3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane has a molecular weight of 248.33 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 143349923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).