1-[2-(isocyanatomethyl)phenyl]imidazole

C11H9N3O — CID 117288380

IUPAC1-[2-(isocyanatomethyl)phenyl]imidazole
SMILESO=C=NCc1ccccc1-n1ccnc1
InChIInChI=1S/C11H9N3O/c15-9-13-7-10-3-1-2-4-11(10)14-6-5-12-8-14/h1-6,8H,7H2
InChIKeyNVKPOZSYPDJOAM-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.71
Rot. Bonds3

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

1-[2-(isocyanatomethyl)phenyl]imidazole (PubChem CID 117288380) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-[2-(isocyanatomethyl)phenyl]imidazole.

Molecular Properties

Compound Name1-[2-(isocyanatomethyl)phenyl]imidazole
PubChem CID117288380
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name1-[2-(isocyanatomethyl)phenyl]imidazole
SMILESO=C=NCc1ccccc1-n1ccnc1
InChIInChI=1S/C11H9N3O/c15-9-13-7-10-3-1-2-4-11(10)14-6-5-12-8-14/h1-6,8H,7H2
InChIKeyNVKPOZSYPDJOAM-UHFFFAOYSA-N
XLogP1.71
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.71
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-imidazol-1-ylphenyl)-N,N-dimethylmethanamine
CID 175241925
1-[2-fluoro-4-(isocyanatomethyl)phenyl]imidazole
CID 117308930
1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole
CID 117339560
1-[2-(2,2-dimethylpropyl)phenyl]imidazole
CID 169321927
1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide
CID 162319844
2-[(2-imidazol-1-ylphenyl)methyl]-1-phenylguanidine
CID 110918260
bis(1-[2-(methylsulfanylmethyl)phenyl]imidazole);oxalic acid
CID 162028325
N-[(2-imidazol-1-ylphenyl)methyl]-2-methylpropan-2-amine
CID 63071920
2-ethyl-6-imidazol-1-ylaniline
CID 84661065
1-cyclopropyl-2-[(2-imidazol-1-ylphenyl)methyl]-1-methylguanidine
CID 110030414
2-[(2-imidazol-1-ylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111074399
1-[2-(1-isocyanatocyclopentyl)phenyl]imidazole
CID 117386028

Frequently Asked Questions

What is the IUPAC name of 1-[2-(isocyanatomethyl)phenyl]imidazole?
The IUPAC name of 1-[2-(isocyanatomethyl)phenyl]imidazole (CID 117288380) is 1-[2-(isocyanatomethyl)phenyl]imidazole.
What is the SMILES notation for 1-[2-(isocyanatomethyl)phenyl]imidazole?
The canonical SMILES for 1-[2-(isocyanatomethyl)phenyl]imidazole is O=C=NCc1ccccc1-n1ccnc1.
What is the InChIKey of 1-[2-(isocyanatomethyl)phenyl]imidazole?
The InChIKey is NVKPOZSYPDJOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c15-9-13-7-10-3-1-2-4-11(10)14-6-5-12-8-14/h1-6,8H,7H2.
What are the key properties of 1-[2-(isocyanatomethyl)phenyl]imidazole?
1-[2-(isocyanatomethyl)phenyl]imidazole has a molecular weight of 199.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(isocyanatomethyl)phenyl]imidazole is sourced from PubChem (CID 117288380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).