1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene

C10H6BrClFNO — CID 117469626

IUPAC1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(Br)c(F)cc2Cl)CC1
InChIInChI=1S/C10H6BrClFNO/c11-7-3-6(8(12)4-9(7)13)10(1-2-10)14-5-15/h3-4H,1-2H2
InChIKeyGBHAOUPWLXUNCH-UHFFFAOYSA-N
MW290.52 g/mol
LogP3.57
Rot. Bonds2

About 1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene

1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene (PubChem CID 117469626) has the molecular formula C10H6BrClFNO and a molecular weight of 290.52 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene
PubChem CID117469626
Molecular FormulaC10H6BrClFNO
Molecular Weight290.52 g/mol
Exact Mass288.93
IUPAC Name1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(Br)c(F)cc2Cl)CC1
InChIInChI=1S/C10H6BrClFNO/c11-7-3-6(8(12)4-9(7)13)10(1-2-10)14-5-15/h3-4H,1-2H2
InChIKeyGBHAOUPWLXUNCH-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_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
4-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
CID 117408896
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
4-bromo-3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485983

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene (CID 117469626) is 1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cc(Br)c(F)cc2Cl)CC1.
What is the InChIKey of 1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene?
The InChIKey is GBHAOUPWLXUNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClFNO/c11-7-3-6(8(12)4-9(7)13)10(1-2-10)14-5-15/h3-4H,1-2H2.
What are the key properties of 1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene?
1-bromo-4-chloro-2-fluoro-5-(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 1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117469626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).