5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene

C19H28N2O2 — CID 88830694

IUPAC5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCC(N=C=O)C1C2C=CC(C2)C1C(CCCC)N=C=O
InChIInChI=1S/C19H28N2O2/c1-3-5-7-16(20-12-22)18-14-9-10-15(11-14)19(18)17(21-13-23)8-6-4-2/h9-10,14-19H,3-8,11H2,1-2H3
InChIKeyKSUHIYBCTYRPAZ-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.21
Rot. Bonds10

About 5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene

5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 88830694) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene
PubChem CID88830694
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCC(N=C=O)C1C2C=CC(C2)C1C(CCCC)N=C=O
InChIInChI=1S/C19H28N2O2/c1-3-5-7-16(20-12-22)18-14-9-10-15(11-14)19(18)17(21-13-23)8-6-4-2/h9-10,14-19H,3-8,11H2,1-2H3
InChIKeyKSUHIYBCTYRPAZ-UHFFFAOYSA-N
XLogP4.21
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-isocyanatopentyl]cyclohexane
CID 139402850
5-isocyanatononane
CID 153403979
3,4-diisocyanato-2-methyloctane
CID 141160097
1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane
CID 57119036
1-ethoxy-1-isocyanatopentane
CID 155127899
ethyl 2-isocyanatohexanoate
CID 86762632
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
(2S)-2-isocyanatooctane
CID 7018274
9-bromo-10-isocyanatononadecane
CID 139935106
N-(1-isocyanatopentyl)formamide
CID 89207279
1-isocyanatopentyl(methoxy)silane
CID 173053707
4-isocyanatoheptane
CID 22102269

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene (CID 88830694) is 5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene is CCCCC(N=C=O)C1C2C=CC(C2)C1C(CCCC)N=C=O.
What is the InChIKey of 5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is KSUHIYBCTYRPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-3-5-7-16(20-12-22)18-14-9-10-15(11-14)19(18)17(21-13-23)8-6-4-2/h9-10,14-19H,3-8,11H2,1-2H3.
What are the key properties of 5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene?
5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 316.45 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 88830694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).