1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole

C15H15N3O — CID 117386028

IUPAC1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole
SMILESO=C=NC1(c2ccccc2-n2ccnc2)CCCC1
InChIInChI=1S/C15H15N3O/c19-12-17-15(7-3-4-8-15)13-5-1-2-6-14(13)18-10-9-16-11-18/h1-2,5-6,9-11H,3-4,7-8H2
InChIKeyNXBQMXJJRUTIAQ-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.98
Rot. Bonds3

About 1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole

1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole (PubChem CID 117386028) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole.

Molecular Properties

Compound Name1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole
PubChem CID117386028
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole
SMILESO=C=NC1(c2ccccc2-n2ccnc2)CCCC1
InChIInChI=1S/C15H15N3O/c19-12-17-15(7-3-4-8-15)13-5-1-2-6-14(13)18-10-9-16-11-18/h1-2,5-6,9-11H,3-4,7-8H2
InChIKeyNXBQMXJJRUTIAQ-UHFFFAOYSA-N
XLogP2.98
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.98
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-isocyanatocyclobutyl)phenyl]triazole
CID 117353109
1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole
CID 117437072
1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one
CID 117396325
4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole
CID 117358069
1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
CID 117399672
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine
CID 117458036
4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine
CID 117462035
4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
CID 117305314
1-[2,3-di(imidazol-1-yl)phenyl]imidazole
CID 141435532
1-(4-imidazol-1-ylphenyl)cyclopentane-1-carboxylic acid
CID 117394133

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole?
The IUPAC name of 1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole (CID 117386028) is 1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole.
What is the SMILES notation for 1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole?
The canonical SMILES for 1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole is O=C=NC1(c2ccccc2-n2ccnc2)CCCC1.
What is the InChIKey of 1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole?
The InChIKey is NXBQMXJJRUTIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c19-12-17-15(7-3-4-8-15)13-5-1-2-6-14(13)18-10-9-16-11-18/h1-2,5-6,9-11H,3-4,7-8H2.
What are the key properties of 1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole?
1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole has a molecular weight of 253.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole is sourced from PubChem (CID 117386028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).