3-chloro-1-iodo-2,4-diisocyanatobenzene

C8H2ClIN2O2 — CID 141439771

IUPAC3-chloro-1-iodo-2,4-diisocyanatobenzene
SMILESO=C=Nc1ccc(I)c(N=C=O)c1Cl
InChIInChI=1S/C8H2ClIN2O2/c9-7-6(11-3-13)2-1-5(10)8(7)12-4-14/h1-2H
InChIKeyPIVQCDRBKOCRRV-UHFFFAOYSA-N
MW320.47 g/mol
LogP2.88
Rot. Bonds2

About 3-chloro-1-iodo-2,4-diisocyanatobenzene

3-chloro-1-iodo-2,4-diisocyanatobenzene (PubChem CID 141439771) has the molecular formula C8H2ClIN2O2 and a molecular weight of 320.47 g/mol. Its IUPAC name is 3-chloro-1-iodo-2,4-diisocyanatobenzene.

Molecular Properties

Compound Name3-chloro-1-iodo-2,4-diisocyanatobenzene
PubChem CID141439771
Molecular FormulaC8H2ClIN2O2
Molecular Weight320.47 g/mol
Exact Mass319.88
IUPAC Name3-chloro-1-iodo-2,4-diisocyanatobenzene
SMILESO=C=Nc1ccc(I)c(N=C=O)c1Cl
InChIInChI=1S/C8H2ClIN2O2/c9-7-6(11-3-13)2-1-5(10)8(7)12-4-14/h1-2H
InChIKeyPIVQCDRBKOCRRV-UHFFFAOYSA-N
XLogP2.88
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-chloro-1,2-diisocyanato-4-phenylbenzene
CID 140997642
2,3-dichloro-6-isocyanatobenzonitrile
CID 169355906
1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene
CID 169353049
1-chloro-4-iodo-5-isocyanato-2-(trifluoromethyl)benzene
CID 86625045
3-bromo-6-iodo-2-isocyanatophenol
CID 169352819
1,3-dichloro-2-iodo-5-isocyanatobenzene
CID 139647540
1,2-dichloro-3-(fluoromethylsulfanyl)-4-isocyanatobenzene
CID 21332261
2-iodo-1-isocyanato-4-propan-2-ylbenzene
CID 87529573
2-chloro-1-ethenyl-3-isocyanatobenzene
CID 139696318
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848
2-chloro-4-(difluoromethyl)-1-isocyanatobenzene
CID 159788156
1,4-diisocyanatonaphthalene
CID 11948529

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-iodo-2,4-diisocyanatobenzene?
The IUPAC name of 3-chloro-1-iodo-2,4-diisocyanatobenzene (CID 141439771) is 3-chloro-1-iodo-2,4-diisocyanatobenzene.
What is the SMILES notation for 3-chloro-1-iodo-2,4-diisocyanatobenzene?
The canonical SMILES for 3-chloro-1-iodo-2,4-diisocyanatobenzene is O=C=Nc1ccc(I)c(N=C=O)c1Cl.
What is the InChIKey of 3-chloro-1-iodo-2,4-diisocyanatobenzene?
The InChIKey is PIVQCDRBKOCRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClIN2O2/c9-7-6(11-3-13)2-1-5(10)8(7)12-4-14/h1-2H.
What are the key properties of 3-chloro-1-iodo-2,4-diisocyanatobenzene?
3-chloro-1-iodo-2,4-diisocyanatobenzene has a molecular weight of 320.47 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-iodo-2,4-diisocyanatobenzene is sourced from PubChem (CID 141439771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).