1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene

C15H16BrNO — CID 117491343

IUPAC1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cc(Br)cc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C15H16BrNO/c1-11(2)12-7-13(9-14(16)8-12)15(17-10-18)5-3-4-6-15/h7-9H,1,3-6H2,2H3
InChIKeyUAKOJJQABWLXGC-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.59
Rot. Bonds3

About 1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene

1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene (PubChem CID 117491343) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene
PubChem CID117491343
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cc(Br)cc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C15H16BrNO/c1-11(2)12-7-13(9-14(16)8-12)15(17-10-18)5-3-4-6-15/h7-9H,1,3-6H2,2H3
InChIKeyUAKOJJQABWLXGC-UHFFFAOYSA-N
XLogP4.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene?
The IUPAC name of 1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene (CID 117491343) is 1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene is C=C(C)c1cc(Br)cc(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene?
The InChIKey is UAKOJJQABWLXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-11(2)12-7-13(9-14(16)8-12)15(17-10-18)5-3-4-6-15/h7-9H,1,3-6H2,2H3.
What are the key properties of 1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene?
1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene has a molecular weight of 306.20 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1-isocyanatocyclopentyl)-5-prop-1-en-2-ylbenzene is sourced from PubChem (CID 117491343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).