2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane

C16H21N3O3 — CID 87657814

IUPAC2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
SMILESCC12CC(CC1CCN=C=O)C(CCCN=C=O)C2N=C=O
InChIInChI=1S/C16H21N3O3/c1-16-8-12(7-13(16)4-6-18-10-21)14(15(16)19-11-22)3-2-5-17-9-20/h12-15H,2-8H2,1H3
InChIKeyQGEJYZQYIKLJCG-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.19
Rot. Bonds8

About 2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane

2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane (PubChem CID 87657814) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
PubChem CID87657814
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
SMILESCC12CC(CC1CCN=C=O)C(CCCN=C=O)C2N=C=O
InChIInChI=1S/C16H21N3O3/c1-16-8-12(7-13(16)4-6-18-10-21)14(15(16)19-11-22)3-2-5-17-9-20/h12-15H,2-8H2,1H3
InChIKeyQGEJYZQYIKLJCG-UHFFFAOYSA-N
XLogP2.19
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.19
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 2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
The IUPAC name of 2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane (CID 87657814) is 2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane is CC12CC(CC1CCN=C=O)C(CCCN=C=O)C2N=C=O.
What is the InChIKey of 2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
The InChIKey is QGEJYZQYIKLJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16-8-12(7-13(16)4-6-18-10-21)14(15(16)19-11-22)3-2-5-17-9-20/h12-15H,2-8H2,1H3.
What are the key properties of 2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane has a molecular weight of 303.36 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 87657814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).