1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene

C17H23NO — CID 117397159

IUPAC1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
SMILESCCC(CC)c1cccc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C17H23NO/c1-3-14(4-2)15-8-7-9-16(12-15)17(18-13-19)10-5-6-11-17/h7-9,12,14H,3-6,10-11H2,1-2H3
InChIKeyPYOWXIHRSWVLHM-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.70
Rot. Bonds5

About 1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene

1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene (PubChem CID 117397159) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
PubChem CID117397159
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene
SMILESCCC(CC)c1cccc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C17H23NO/c1-3-14(4-2)15-8-7-9-16(12-15)17(18-13-19)10-5-6-11-17/h7-9,12,14H,3-6,10-11H2,1-2H3
InChIKeyPYOWXIHRSWVLHM-UHFFFAOYSA-N
XLogP4.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-isocyanatocyclopentyl)phenyl]ethane-1,2-diol
CID 117370399
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
1-(1-isocyanatocyclopentyl)-3-(2-methoxy-2-methylpropyl)benzene
CID 117112620
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
CID 105455219
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
CID 117113006
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
CID 117360091
[1-(3-pentan-3-ylphenyl)cyclopropyl]methanamine
CID 117310036
1-[3-(1-isocyanatocyclopropyl)phenyl]propan-2-ol
CID 117112487

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene?
The IUPAC name of 1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene (CID 117397159) is 1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene is CCC(CC)c1cccc(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene?
The InChIKey is PYOWXIHRSWVLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-14(4-2)15-8-7-9-16(12-15)17(18-13-19)10-5-6-11-17/h7-9,12,14H,3-6,10-11H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene?
1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene has a molecular weight of 257.38 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopentyl)-3-pentan-3-ylbenzene is sourced from PubChem (CID 117397159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).