1-iodo-4-(isocyanatomethyl)benzene

C8H6INO — CID 16744589

IUPAC1-iodo-4-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(I)cc1
InChIInChI=1S/C8H6INO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKeyJUMMBJNHPPTIJC-UHFFFAOYSA-N
MW259.05 g/mol
LogP2.13
Rot. Bonds2

About 1-iodo-4-(isocyanatomethyl)benzene

1-iodo-4-(isocyanatomethyl)benzene (PubChem CID 16744589) has the molecular formula C8H6INO and a molecular weight of 259.05 g/mol. Its IUPAC name is 1-iodo-4-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-iodo-4-(isocyanatomethyl)benzene
PubChem CID16744589
Molecular FormulaC8H6INO
Molecular Weight259.05 g/mol
Exact Mass258.95
IUPAC Name1-iodo-4-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(I)cc1
InChIInChI=1S/C8H6INO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKeyJUMMBJNHPPTIJC-UHFFFAOYSA-N
XLogP2.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(isocyanatomethyl)benzene?
The IUPAC name of 1-iodo-4-(isocyanatomethyl)benzene (CID 16744589) is 1-iodo-4-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-iodo-4-(isocyanatomethyl)benzene?
The canonical SMILES for 1-iodo-4-(isocyanatomethyl)benzene is O=C=NCc1ccc(I)cc1.
What is the InChIKey of 1-iodo-4-(isocyanatomethyl)benzene?
The InChIKey is JUMMBJNHPPTIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2.
What are the key properties of 1-iodo-4-(isocyanatomethyl)benzene?
1-iodo-4-(isocyanatomethyl)benzene has a molecular weight of 259.05 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(isocyanatomethyl)benzene is sourced from PubChem (CID 16744589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).