1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene

C13H13BrFNO — CID 117479915

IUPAC1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
SMILESCc1c(Br)cc(F)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C13H13BrFNO/c1-9-11(6-10(15)7-12(9)14)13(16-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3
InChIKeyIGWNBKIGXZDFQS-UHFFFAOYSA-N
MW298.15 g/mol
LogP4.00
Rot. Bonds2

About 1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene

1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene (PubChem CID 117479915) has the molecular formula C13H13BrFNO and a molecular weight of 298.15 g/mol. Its IUPAC name is 1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
PubChem CID117479915
Molecular FormulaC13H13BrFNO
Molecular Weight298.15 g/mol
Exact Mass297.02
IUPAC Name1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene
SMILESCc1c(Br)cc(F)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C13H13BrFNO/c1-9-11(6-10(15)7-12(9)14)13(16-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3
InChIKeyIGWNBKIGXZDFQS-UHFFFAOYSA-N
XLogP4.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 54.00
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-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
2,5-difluoro-1-(1-isocyanatocyclopentyl)-3-methylsulfanylbenzene
CID 117426441
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117494889
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556
1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene
CID 117473717

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene?
The IUPAC name of 1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene (CID 117479915) is 1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene.
What is the SMILES notation for 1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene?
The canonical SMILES for 1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene is Cc1c(Br)cc(F)cc1C1(N=C=O)CCCC1.
What is the InChIKey of 1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene?
The InChIKey is IGWNBKIGXZDFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO/c1-9-11(6-10(15)7-12(9)14)13(16-8-17)4-2-3-5-13/h6-7H,2-5H2,1H3.
What are the key properties of 1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene?
1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene has a molecular weight of 298.15 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-3-(1-isocyanatocyclopentyl)-2-methylbenzene is sourced from PubChem (CID 117479915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).