2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene

C10H6ClF2NO — CID 84793117

IUPAC2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(F)c(Cl)c(F)c2)CC1
InChIInChI=1S/C10H6ClF2NO/c11-9-7(12)3-6(4-8(9)13)10(1-2-10)14-5-15/h3-4H,1-2H2
InChIKeyCYQQGEUYWKPWGB-UHFFFAOYSA-N
MW229.61 g/mol
LogP2.94
Rot. Bonds2

About 2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene

2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene (PubChem CID 84793117) has the molecular formula C10H6ClF2NO and a molecular weight of 229.61 g/mol. Its IUPAC name is 2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene
PubChem CID84793117
Molecular FormulaC10H6ClF2NO
Molecular Weight229.61 g/mol
Exact Mass229.01
IUPAC Name2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(F)c(Cl)c(F)c2)CC1
InChIInChI=1S/C10H6ClF2NO/c11-9-7(12)3-6(4-8(9)13)10(1-2-10)14-5-15/h3-4H,1-2H2
InChIKeyCYQQGEUYWKPWGB-UHFFFAOYSA-N
XLogP2.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.61
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene (CID 84793117) is 2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cc(F)c(Cl)c(F)c2)CC1.
What is the InChIKey of 2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene?
The InChIKey is CYQQGEUYWKPWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO/c11-9-7(12)3-6(4-8(9)13)10(1-2-10)14-5-15/h3-4H,1-2H2.
What are the key properties of 2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene?
2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene has a molecular weight of 229.61 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-difluoro-5-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 84793117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).