5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene

C17H24N2O2 — CID 23498269

IUPAC5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCC(N=C=O)C1C2C=CC(C2)C1C(CCC)N=C=O
InChIInChI=1S/C17H24N2O2/c1-3-5-14(18-10-20)16-12-7-8-13(9-12)17(16)15(6-4-2)19-11-21/h7-8,12-17H,3-6,9H2,1-2H3
InChIKeyVDIJOKRZZOQAMB-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.43
Rot. Bonds8

About 5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene

5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 23498269) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene
PubChem CID23498269
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCC(N=C=O)C1C2C=CC(C2)C1C(CCC)N=C=O
InChIInChI=1S/C17H24N2O2/c1-3-5-14(18-10-20)16-12-7-8-13(9-12)17(16)15(6-4-2)19-11-21/h7-8,12-17H,3-6,9H2,1-2H3
InChIKeyVDIJOKRZZOQAMB-UHFFFAOYSA-N
XLogP3.43
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene (CID 23498269) is 5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene is CCCC(N=C=O)C1C2C=CC(C2)C1C(CCC)N=C=O.
What is the InChIKey of 5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is VDIJOKRZZOQAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-5-14(18-10-20)16-12-7-8-13(9-12)17(16)15(6-4-2)19-11-21/h7-8,12-17H,3-6,9H2,1-2H3.
What are the key properties of 5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene?
5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 288.39 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(1-isocyanatobutyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 23498269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).