1,2,4,5-tetrachloro-3-isocyanatobenzene

C7HCl4NO — CID 3378601

IUPAC1,2,4,5-tetrachloro-3-isocyanatobenzene
SMILESO=C=Nc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C7HCl4NO/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H
InChIKeyGQWLHPWGYHTUAS-UHFFFAOYSA-N
MW256.90 g/mol
LogP4.27
Rot. Bonds1

About 1,2,4,5-tetrachloro-3-isocyanatobenzene

1,2,4,5-tetrachloro-3-isocyanatobenzene (PubChem CID 3378601) has the molecular formula C7HCl4NO and a molecular weight of 256.90 g/mol. Its IUPAC name is 1,2,4,5-tetrachloro-3-isocyanatobenzene.

Molecular Properties

Compound Name1,2,4,5-tetrachloro-3-isocyanatobenzene
PubChem CID3378601
Molecular FormulaC7HCl4NO
Molecular Weight256.90 g/mol
Exact Mass254.88
IUPAC Name1,2,4,5-tetrachloro-3-isocyanatobenzene
SMILESO=C=Nc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C7HCl4NO/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H
InChIKeyGQWLHPWGYHTUAS-UHFFFAOYSA-N
XLogP4.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.90
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3,4-Dichlorophenyl isocyanate
CID 7607
2,3,5,6-Tetrachloroaniline
CID 18998
Benzene, 1,4-dichloro-2-isocyanato-
CID 79360
2,3,4,5-Tetrachloroaniline
CID 12466
3,5-Dichlorophenyl isocyanate
CID 94460
1,2-Dichloro-3-isocyanatobenzene
CID 33050
1,3-Dichloro-2-isocyanatobenzene
CID 604537
2,4,6-Trichlorophenyl Isocyanate
CID 613574
Aniline, N-sulfinyl-2,4,5-trichloro-
CID 51956
2,4,5-Trichlorophenyl isothiocyanate
CID 123408
2,3,4,6-Tetrachloroaniline
CID 3013925
Benzamine, 2,3,6-trichloro-
CID 184908

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrachloro-3-isocyanatobenzene?
The IUPAC name of 1,2,4,5-tetrachloro-3-isocyanatobenzene (CID 3378601) is 1,2,4,5-tetrachloro-3-isocyanatobenzene.
What is the SMILES notation for 1,2,4,5-tetrachloro-3-isocyanatobenzene?
The canonical SMILES for 1,2,4,5-tetrachloro-3-isocyanatobenzene is O=C=Nc1c(Cl)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1,2,4,5-tetrachloro-3-isocyanatobenzene?
The InChIKey is GQWLHPWGYHTUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl4NO/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H.
What are the key properties of 1,2,4,5-tetrachloro-3-isocyanatobenzene?
1,2,4,5-tetrachloro-3-isocyanatobenzene has a molecular weight of 256.90 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrachloro-3-isocyanatobenzene is sourced from PubChem (CID 3378601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).