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

C11H8ClN3O — CID 117339560

IUPAC1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole
SMILESO=C=NCc1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C11H8ClN3O/c12-10-5-9(6-14-8-16)1-2-11(10)15-4-3-13-7-15/h1-5,7H,6H2
InChIKeyNNVMFAOCDZPUPI-UHFFFAOYSA-N
MW233.66 g/mol
LogP2.36
Rot. Bonds3

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

1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole (PubChem CID 117339560) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole.

Molecular Properties

Compound Name1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole
PubChem CID117339560
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole
SMILESO=C=NCc1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C11H8ClN3O/c12-10-5-9(6-14-8-16)1-2-11(10)15-4-3-13-7-15/h1-5,7H,6H2
InChIKeyNNVMFAOCDZPUPI-UHFFFAOYSA-N
XLogP2.36
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 52.36
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-fluoro-4-(isocyanatomethyl)phenyl]imidazole
CID 117308930
1-[2-(isocyanatomethyl)phenyl]imidazole
CID 117288380
1-[2-chloro-4-(1-isocyanatocyclobutyl)phenyl]imidazole
CID 117437072
3-chloro-4-imidazol-1-ylbenzaldehyde
CID 23629424
1-[4-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]imidazole
CID 21481647
1-[2-chloro-4-(2,4,6-trimethylphenyl)phenyl]imidazole
CID 70471993
4-[(3-chloro-4-imidazol-1-ylanilino)methyl]benzamide
CID 166229117
3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
CID 97236678
2-[(3-chloro-4-imidazol-1-ylphenyl)hydrazinylidene]propanedinitrile
CID 169338632
1-[2-chloro-4-(1,3-dioxolan-2-yl)phenyl]imidazole
CID 141434391
2-(3-chloro-4-imidazol-1-ylphenyl)propan-1-ol
CID 117345846
2-(3-chloro-4-imidazol-1-ylphenyl)propanoic acid
CID 117380058

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole?
The IUPAC name of 1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole (CID 117339560) is 1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole.
What is the SMILES notation for 1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole?
The canonical SMILES for 1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole is O=C=NCc1ccc(-n2ccnc2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole?
The InChIKey is NNVMFAOCDZPUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c12-10-5-9(6-14-8-16)1-2-11(10)15-4-3-13-7-15/h1-5,7H,6H2.
What are the key properties of 1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole?
1-[2-chloro-4-(isocyanatomethyl)phenyl]imidazole has a molecular weight of 233.66 g/mol, XLogP of 2.36, 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-(isocyanatomethyl)phenyl]imidazole is sourced from PubChem (CID 117339560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).