2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane

C13H18N2O2 — CID 146356453

IUPAC2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCC1CC2CCC1C2CCN=C=O
InChIInChI=1S/C13H18N2O2/c16-8-14-5-3-11-7-10-1-2-12(11)13(10)4-6-15-9-17/h10-13H,1-7H2
InChIKeyCEJCMQNIOZMPDC-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.10
Rot. Bonds6

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

2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane (PubChem CID 146356453) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane
PubChem CID146356453
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCC1CC2CCC1C2CCN=C=O
InChIInChI=1S/C13H18N2O2/c16-8-14-5-3-11-7-10-1-2-12(11)13(10)4-6-15-9-17/h10-13H,1-7H2
InChIKeyCEJCMQNIOZMPDC-UHFFFAOYSA-N
XLogP2.10
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.10
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

7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 129294169
2-[7-(2-aminoethyl)-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 139364896
(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
1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane
CID 84787766
1-(2-isocyanatoethyl)-3-methylcyclopentane
CID 84763418
3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 143349923
1-(1,1-difluoroethyl)-2-(2-isocyanatoethyl)cyclopentane
CID 84777151
2,7-diethylbicyclo[2.2.1]heptane
CID 146718976
1-(2-isocyanatoethyl)-4-methoxycyclohexane
CID 84769134
(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane
CID 98048681
1-fluoro-2-(2-isocyanatoethyl)-1-methylcyclohexane
CID 84769757

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane (CID 146356453) is 2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane is O=C=NCCC1CC2CCC1C2CCN=C=O.
What is the InChIKey of 2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane?
The InChIKey is CEJCMQNIOZMPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-8-14-5-3-11-7-10-1-2-12(11)13(10)4-6-15-9-17/h10-13H,1-7H2.
What are the key properties of 2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane?
2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane has a molecular weight of 234.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-isocyanatoethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 146356453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).