1,3-dichloro-2-iodo-5-isocyanatobenzene

C7H2Cl2INO — CID 139647540

IUPAC1,3-dichloro-2-iodo-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)c(I)c(Cl)c1
InChIInChI=1S/C7H2Cl2INO/c8-5-1-4(11-3-12)2-6(9)7(5)10/h1-2H
InChIKeyPMDBNJVYGLLZKK-UHFFFAOYSA-N
MW313.91 g/mol
LogP3.57
Rot. Bonds1

About 1,3-dichloro-2-iodo-5-isocyanatobenzene

1,3-dichloro-2-iodo-5-isocyanatobenzene (PubChem CID 139647540) has the molecular formula C7H2Cl2INO and a molecular weight of 313.91 g/mol. Its IUPAC name is 1,3-dichloro-2-iodo-5-isocyanatobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-iodo-5-isocyanatobenzene
PubChem CID139647540
Molecular FormulaC7H2Cl2INO
Molecular Weight313.91 g/mol
Exact Mass312.86
IUPAC Name1,3-dichloro-2-iodo-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)c(I)c(Cl)c1
InChIInChI=1S/C7H2Cl2INO/c8-5-1-4(11-3-12)2-6(9)7(5)10/h1-2H
InChIKeyPMDBNJVYGLLZKK-UHFFFAOYSA-N
XLogP3.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.91
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 1,3-dichloro-2-iodo-5-isocyanatobenzene?
The IUPAC name of 1,3-dichloro-2-iodo-5-isocyanatobenzene (CID 139647540) is 1,3-dichloro-2-iodo-5-isocyanatobenzene.
What is the SMILES notation for 1,3-dichloro-2-iodo-5-isocyanatobenzene?
The canonical SMILES for 1,3-dichloro-2-iodo-5-isocyanatobenzene is O=C=Nc1cc(Cl)c(I)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-iodo-5-isocyanatobenzene?
The InChIKey is PMDBNJVYGLLZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2INO/c8-5-1-4(11-3-12)2-6(9)7(5)10/h1-2H.
What are the key properties of 1,3-dichloro-2-iodo-5-isocyanatobenzene?
1,3-dichloro-2-iodo-5-isocyanatobenzene has a molecular weight of 313.91 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-iodo-5-isocyanatobenzene is sourced from PubChem (CID 139647540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).