2-iodo-1-isocyanato-4-propan-2-ylbenzene

C10H10INO — CID 87529573

IUPAC2-iodo-1-isocyanato-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(N=C=O)c(I)c1
InChIInChI=1S/C10H10INO/c1-7(2)8-3-4-10(12-6-13)9(11)5-8/h3-5,7H,1-2H3
InChIKeyJPJSIJWHEXSPSC-UHFFFAOYSA-N
MW287.10 g/mol
LogP3.38
Rot. Bonds2

About 2-iodo-1-isocyanato-4-propan-2-ylbenzene

2-iodo-1-isocyanato-4-propan-2-ylbenzene (PubChem CID 87529573) has the molecular formula C10H10INO and a molecular weight of 287.10 g/mol. Its IUPAC name is 2-iodo-1-isocyanato-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-iodo-1-isocyanato-4-propan-2-ylbenzene
PubChem CID87529573
Molecular FormulaC10H10INO
Molecular Weight287.10 g/mol
Exact Mass286.98
IUPAC Name2-iodo-1-isocyanato-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(N=C=O)c(I)c1
InChIInChI=1S/C10H10INO/c1-7(2)8-3-4-10(12-6-13)9(11)5-8/h3-5,7H,1-2H3
InChIKeyJPJSIJWHEXSPSC-UHFFFAOYSA-N
XLogP3.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 53.38
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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Related Compounds

2-chloro-4-(difluoromethyl)-1-isocyanatobenzene
CID 159788156
ethyl 3-iodo-4-isocyanatobenzoate
CID 169352327
2-iodo-4-propan-2-ylbenzoic acid
CID 131312155
1,3-diiodo-2,5-di(propan-2-yl)benzene
CID 166848646
1-isothiocyanato-2,4-di(propan-2-yl)benzene
CID 11435940
2-iodo-1-methoxy-4-propan-2-ylbenzene
CID 90221993
2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene
CID 152615492
3-chloro-1-iodo-2,4-diisocyanatobenzene
CID 141439771
1-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760
1-isocyanato-4-[1-[1-(4-isocyanatophenyl)ethylsulfanyl]ethyl]benzene
CID 90106279
1-chloro-2-nitroso-4-propan-2-ylbenzene
CID 118242296
isocyanatosulfanylimino(oxo)methane;1,3,5-tri(propan-2-yl)benzene
CID 175297921

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-isocyanato-4-propan-2-ylbenzene?
The IUPAC name of 2-iodo-1-isocyanato-4-propan-2-ylbenzene (CID 87529573) is 2-iodo-1-isocyanato-4-propan-2-ylbenzene.
What is the SMILES notation for 2-iodo-1-isocyanato-4-propan-2-ylbenzene?
The canonical SMILES for 2-iodo-1-isocyanato-4-propan-2-ylbenzene is CC(C)c1ccc(N=C=O)c(I)c1.
What is the InChIKey of 2-iodo-1-isocyanato-4-propan-2-ylbenzene?
The InChIKey is JPJSIJWHEXSPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INO/c1-7(2)8-3-4-10(12-6-13)9(11)5-8/h3-5,7H,1-2H3.
What are the key properties of 2-iodo-1-isocyanato-4-propan-2-ylbenzene?
2-iodo-1-isocyanato-4-propan-2-ylbenzene has a molecular weight of 287.10 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-isocyanato-4-propan-2-ylbenzene is sourced from PubChem (CID 87529573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).