1-fluoro-2-(1-isocyanatocyclopropyl)benzene

C10H8FNO — CID 82074923

IUPAC1-fluoro-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2ccccc2F)CC1
InChIInChI=1S/C10H8FNO/c11-9-4-2-1-3-8(9)10(5-6-10)12-7-13/h1-4H,5-6H2
InChIKeyHWWRIWOAQQWWMX-UHFFFAOYSA-N
MW177.18 g/mol
LogP2.15
Rot. Bonds2

About 1-fluoro-2-(1-isocyanatocyclopropyl)benzene

1-fluoro-2-(1-isocyanatocyclopropyl)benzene (PubChem CID 82074923) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 1-fluoro-2-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(1-isocyanatocyclopropyl)benzene
PubChem CID82074923
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name1-fluoro-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2ccccc2F)CC1
InChIInChI=1S/C10H8FNO/c11-9-4-2-1-3-8(9)10(5-6-10)12-7-13/h1-4H,5-6H2
InChIKeyHWWRIWOAQQWWMX-UHFFFAOYSA-N
XLogP2.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 52.15
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-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol
CID 117112525
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117290193
1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene
CID 117430682
3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline
CID 117314059
1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117341662
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
2-fluoro-1-(1-isocyanatocyclopropyl)-3-(methoxymethyl)benzene
CID 117315342
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366
1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol
CID 117112481

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-fluoro-2-(1-isocyanatocyclopropyl)benzene (CID 82074923) is 1-fluoro-2-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-fluoro-2-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2ccccc2F)CC1.
What is the InChIKey of 1-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The InChIKey is HWWRIWOAQQWWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c11-9-4-2-1-3-8(9)10(5-6-10)12-7-13/h1-4H,5-6H2.
What are the key properties of 1-fluoro-2-(1-isocyanatocyclopropyl)benzene?
1-fluoro-2-(1-isocyanatocyclopropyl)benzene has a molecular weight of 177.18 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 82074923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).