1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane

C15H24N2O2 — CID 57119036

IUPAC1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane
SMILESCCCC(N=C=O)C1CCC(CCCCN=C=O)C1
InChIInChI=1S/C15H24N2O2/c1-2-5-15(17-12-19)14-8-7-13(10-14)6-3-4-9-16-11-18/h13-15H,2-10H2,1H3
InChIKeyPHKAZPSDNXGFFA-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.41
Rot. Bonds9

About 1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane

1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane (PubChem CID 57119036) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane.

Molecular Properties

Compound Name1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane
PubChem CID57119036
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane
SMILESCCCC(N=C=O)C1CCC(CCCCN=C=O)C1
InChIInChI=1S/C15H24N2O2/c1-2-5-15(17-12-19)14-8-7-13(10-14)6-3-4-9-16-11-18/h13-15H,2-10H2,1H3
InChIKeyPHKAZPSDNXGFFA-UHFFFAOYSA-N
XLogP3.41
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.41
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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Related Compounds

1-(4-isocyanatobutyl)-3,5-dimethylcyclohexane
CID 91288935
1-(2-isocyanatoethyl)-3-methylcyclopentane
CID 84763418
[(1R)-1-isocyanatopentyl]cyclohexane
CID 139402850
5,6-bis(1-isocyanatopentyl)bicyclo[2.2.1]hept-2-ene
CID 88830694
1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
CID 18533272
1-isocyanatodotriacontane
CID 87857577
1-hexyl-2-[11-isocyanato-2-(8-isocyanatooctyl)-3-pentylundecyl]cyclohexane
CID 18459528
1,1,5-triisocyanatopentane
CID 134346461
bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane
CID 126567249
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
ethyl 2,6-diisocyanatohexanoate
CID 10013919
1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
CID 174832166

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane?
The IUPAC name of 1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane (CID 57119036) is 1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane.
What is the SMILES notation for 1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane?
The canonical SMILES for 1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane is CCCC(N=C=O)C1CCC(CCCCN=C=O)C1.
What is the InChIKey of 1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane?
The InChIKey is PHKAZPSDNXGFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-2-5-15(17-12-19)14-8-7-13(10-14)6-3-4-9-16-11-18/h13-15H,2-10H2,1H3.
What are the key properties of 1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane?
1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane has a molecular weight of 264.37 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatobutyl)-3-(4-isocyanatobutyl)cyclopentane is sourced from PubChem (CID 57119036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).