3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene

C10H6BrClFNO — CID 117469623

IUPAC3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2ccc(Cl)c(F)c2Br)CC1
InChIInChI=1S/C10H6BrClFNO/c11-8-6(1-2-7(12)9(8)13)10(3-4-10)14-5-15/h1-2H,3-4H2
InChIKeyJABOIDDYDAHKSK-UHFFFAOYSA-N
MW290.52 g/mol
LogP3.57
Rot. Bonds2

About 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene

3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene (PubChem CID 117469623) has the molecular formula C10H6BrClFNO and a molecular weight of 290.52 g/mol. Its IUPAC name is 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene
PubChem CID117469623
Molecular FormulaC10H6BrClFNO
Molecular Weight290.52 g/mol
Exact Mass288.93
IUPAC Name3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2ccc(Cl)c(F)c2Br)CC1
InChIInChI=1S/C10H6BrClFNO/c11-8-6(1-2-7(12)9(8)13)10(3-4-10)14-5-15/h1-2H,3-4H2
InChIKeyJABOIDDYDAHKSK-UHFFFAOYSA-N
XLogP3.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.52
LogP ≤ 53.57
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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Related Compounds

3-Bromo-1-chloro-2-fluoro-4-(2-isocyanato-2-methylpropyl)benzene
CID 166055151
3-Bromo-1-chloro-2-fluoro-4-[(1-isocyanatocyclopentyl)methyl]benzene
CID 166055222
4-Chloro-2-fluoro-1-(1-isocyanatocyclopropyl)benzene
CID 83412547
1-Chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene
CID 84793118
1-(2-Bromo-4-chloro-6-fluorophenyl)cyclopropan-1-amine
CID 84807442
1-Bromo-3-chloro-2,5,6-trifluoro-4-(1-isocyanatocyclopropyl)benzene
CID 117112597
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopropyl)benzene
CID 117112598
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclopentyl)benzene
CID 117112729
1-Bromo-3-chloro-2,4,5-trifluoro-6-(1-isocyanatocyclobutyl)benzene
CID 117113117
1-Chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene
CID 117302221
2-Bromo-4-fluoro-1-(1-isocyanatocyclopropyl)benzene
CID 117393149
1-Bromo-4-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 117393150

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene (CID 117469623) is 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2ccc(Cl)c(F)c2Br)CC1.
What is the InChIKey of 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene?
The InChIKey is JABOIDDYDAHKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClFNO/c11-8-6(1-2-7(12)9(8)13)10(3-4-10)14-5-15/h1-2H,3-4H2.
What are the key properties of 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene?
3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene has a molecular weight of 290.52 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-chloro-2-fluoro-4-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117469623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).