1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane

C20H32N2O2 — CID 87689931

IUPAC1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
SMILESCCCCCCCC12CC(CCCN=C=O)C(C1)C(CN=C=O)C2
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-20-11-17(8-7-10-21-15-23)19(13-20)18(12-20)14-22-16-24/h17-19H,2-14H2,1H3
InChIKeyUODUNVLCENYNLO-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.83
Rot. Bonds12

About 1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane

1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane (PubChem CID 87689931) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
PubChem CID87689931
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
SMILESCCCCCCCC12CC(CCCN=C=O)C(C1)C(CN=C=O)C2
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-20-11-17(8-7-10-21-15-23)19(13-20)18(12-20)14-22-16-24/h17-19H,2-14H2,1H3
InChIKeyUODUNVLCENYNLO-UHFFFAOYSA-N
XLogP4.83
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.83
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 1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The IUPAC name of 1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane (CID 87689931) is 1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane is CCCCCCCC12CC(CCCN=C=O)C(C1)C(CN=C=O)C2.
What is the InChIKey of 1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The InChIKey is UODUNVLCENYNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-20-11-17(8-7-10-21-15-23)19(13-20)18(12-20)14-22-16-24/h17-19H,2-14H2,1H3.
What are the key properties of 1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane has a molecular weight of 332.49 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 87689931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).