1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane

C13H18N2O2 — CID 22141918

IUPAC1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane
SMILESCC(N=C=O)C1CC2CCC1(C(C)N=C=O)C2
InChIInChI=1S/C13H18N2O2/c1-9(14-7-16)12-5-11-3-4-13(12,6-11)10(2)15-8-17/h9-12H,3-6H2,1-2H3
InChIKeyIEUMFWGRJXGYFI-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.24
Rot. Bonds4

About 1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane

1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane (PubChem CID 22141918) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane
PubChem CID22141918
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane
SMILESCC(N=C=O)C1CC2CCC1(C(C)N=C=O)C2
InChIInChI=1S/C13H18N2O2/c1-9(14-7-16)12-5-11-3-4-13(12,6-11)10(2)15-8-17/h9-12H,3-6H2,1-2H3
InChIKeyIEUMFWGRJXGYFI-UHFFFAOYSA-N
XLogP2.24
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane (CID 22141918) is 1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane is CC(N=C=O)C1CC2CCC1(C(C)N=C=O)C2.
What is the InChIKey of 1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane?
The InChIKey is IEUMFWGRJXGYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(14-7-16)12-5-11-3-4-13(12,6-11)10(2)15-8-17/h9-12H,3-6H2,1-2H3.
What are the key properties of 1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane?
1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane has a molecular weight of 234.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 22141918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).