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

C12H10ClF2NO — CID 117397392

IUPAC1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(F)c(F)c(Cl)c2)CCCC1
InChIInChI=1S/C12H10ClF2NO/c13-9-5-8(6-10(14)11(9)15)12(16-7-17)3-1-2-4-12/h5-6H,1-4H2
InChIKeyBGZPAVVMROYGTE-UHFFFAOYSA-N
MW257.67 g/mol
LogP3.72
Rot. Bonds2

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

1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene (PubChem CID 117397392) has the molecular formula C12H10ClF2NO and a molecular weight of 257.67 g/mol. Its IUPAC name is 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
PubChem CID117397392
Molecular FormulaC12H10ClF2NO
Molecular Weight257.67 g/mol
Exact Mass257.04
IUPAC Name1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(F)c(F)c(Cl)c2)CCCC1
InChIInChI=1S/C12H10ClF2NO/c13-9-5-8(6-10(14)11(9)15)12(16-7-17)3-1-2-4-12/h5-6H,1-4H2
InChIKeyBGZPAVVMROYGTE-UHFFFAOYSA-N
XLogP3.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 53.72
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

2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117441273
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene
CID 117409208
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1-chloro-3-(1-isocyanatocyclopentyl)-5-methylsulfanylbenzene
CID 117423283
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117414054
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene (CID 117397392) is 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2cc(F)c(F)c(Cl)c2)CCCC1.
What is the InChIKey of 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene?
The InChIKey is BGZPAVVMROYGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO/c13-9-5-8(6-10(14)11(9)15)12(16-7-17)3-1-2-4-12/h5-6H,1-4H2.
What are the key properties of 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene?
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene has a molecular weight of 257.67 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117397392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).