1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene

C10H7F2NO — CID 83412542

IUPAC1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cccc(F)c2F)CC1
InChIInChI=1S/C10H7F2NO/c11-8-3-1-2-7(9(8)12)10(4-5-10)13-6-14/h1-3H,4-5H2
InChIKeyGRRGXQDJGPYWDC-UHFFFAOYSA-N
MW195.17 g/mol
LogP2.29
Rot. Bonds2

About 1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene

1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene (PubChem CID 83412542) has the molecular formula C10H7F2NO and a molecular weight of 195.17 g/mol. Its IUPAC name is 1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene
PubChem CID83412542
Molecular FormulaC10H7F2NO
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cccc(F)c2F)CC1
InChIInChI=1S/C10H7F2NO/c11-8-3-1-2-7(9(8)12)10(4-5-10)13-6-14/h1-3H,4-5H2
InChIKeyGRRGXQDJGPYWDC-UHFFFAOYSA-N
XLogP2.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 52.29
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 1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene (CID 83412542) is 1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cccc(F)c2F)CC1.
What is the InChIKey of 1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene?
The InChIKey is GRRGXQDJGPYWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO/c11-8-3-1-2-7(9(8)12)10(4-5-10)13-6-14/h1-3H,4-5H2.
What are the key properties of 1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene?
1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene has a molecular weight of 195.17 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 83412542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).