1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole

C14H12ClN3O — CID 117437072

IUPAC1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole
SMILESO=C=NC1(c2ccc(-n3ccnc3)c(Cl)c2)CCC1
InChIInChI=1S/C14H12ClN3O/c15-12-8-11(14(17-10-19)4-1-5-14)2-3-13(12)18-7-6-16-9-18/h2-3,6-9H,1,4-5H2
InChIKeyFWICCPUUYWAYPP-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.24
Rot. Bonds3

About 1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole

1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole (PubChem CID 117437072) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole.

Molecular Properties

Compound Name1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole
PubChem CID117437072
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole
SMILESO=C=NC1(c2ccc(-n3ccnc3)c(Cl)c2)CCC1
InChIInChI=1S/C14H12ClN3O/c15-12-8-11(14(17-10-19)4-1-5-14)2-3-13(12)18-7-6-16-9-18/h2-3,6-9H,1,4-5H2
InChIKeyFWICCPUUYWAYPP-UHFFFAOYSA-N
XLogP3.24
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole
CID 117386028
1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole
CID 117339560
3-chloro-4-imidazol-1-ylbenzaldehyde
CID 23629424
7-(1-isocyanatocyclobutyl)isoquinoline
CID 117322019
6-(1-isocyanatocyclopentyl)isoquinoline
CID 117349317
5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene
CID 117409208
5-(1-isocyanatocyclobutyl)-2H-benzotriazole
CID 117305322
1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117404498
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile
CID 169338632
1-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]imidazole
CID 141434391

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole?
The IUPAC name of 1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole (CID 117437072) is 1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole.
What is the SMILES notation for 1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole?
The canonical SMILES for 1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole is O=C=NC1(c2ccc(-n3ccnc3)c(Cl)c2)CCC1.
What is the InChIKey of 1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole?
The InChIKey is FWICCPUUYWAYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c15-12-8-11(14(17-10-19)4-1-5-14)2-3-13(12)18-7-6-16-9-18/h2-3,6-9H,1,4-5H2.
What are the key properties of 1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole?
1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole has a molecular weight of 273.72 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole is sourced from PubChem (CID 117437072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).