7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane

C12H16N2O2 — CID 129294169

IUPAC7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCC1C2CCC1C(CN=C=O)C2
InChIInChI=1S/C12H16N2O2/c15-7-13-4-3-12-9-1-2-11(12)10(5-9)6-14-8-16/h9-12H,1-6H2
InChIKeyPRNGVMOENHCKOK-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.71
Rot. Bonds5

About 7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane

7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane (PubChem CID 129294169) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
PubChem CID129294169
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCC1C2CCC1C(CN=C=O)C2
InChIInChI=1S/C12H16N2O2/c15-7-13-4-3-12-9-1-2-11(12)10(5-9)6-14-8-16/h9-12H,1-6H2
InChIKeyPRNGVMOENHCKOK-UHFFFAOYSA-N
XLogP1.71
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.71
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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Related Compounds

2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane
CID 146356453
(1S,4R)-2,3-bis(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 10899769
2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 175344345
2,5-bis(isocyanatomethyl)-3-(3-isocyanopropyl)bicyclo[2.2.1]heptane
CID 151111449
2-isocyanato-5-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 154977534
8,9-bis(isocyanatomethyl)tricyclo[5.2.1.02,6]decane
CID 54529582
2-[7-(2-aminoethyl)-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 139364896
2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane
CID 150487523
1-(2-isocyanatoethyl)-3-methylcyclopentane
CID 84763418
1-(fluoromethyl)-4-(2-isocyanatoethyl)cyclohexane
CID 84769769
trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 87195035
trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638774

Frequently Asked Questions

What is the IUPAC name of 7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane (CID 129294169) is 7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane is O=C=NCCC1C2CCC1C(CN=C=O)C2.
What is the InChIKey of 7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane?
The InChIKey is PRNGVMOENHCKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-7-13-4-3-12-9-1-2-11(12)10(5-9)6-14-8-16/h9-12H,1-6H2.
What are the key properties of 7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane?
7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane has a molecular weight of 220.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 129294169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).