1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene

C8H4Br2ClNO — CID 169352191

IUPAC1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene
SMILESCc1c(Cl)c(Br)cc(Br)c1N=C=O
InChIInChI=1S/C8H4Br2ClNO/c1-4-7(11)5(9)2-6(10)8(4)12-3-13/h2H,1H3
InChIKeyRWHYTMXYKPHHMU-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.14
Rot. Bonds1

About 1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene

1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene (PubChem CID 169352191) has the molecular formula C8H4Br2ClNO and a molecular weight of 325.39 g/mol. Its IUPAC name is 1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene.

Molecular Properties

Compound Name1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene
PubChem CID169352191
Molecular FormulaC8H4Br2ClNO
Molecular Weight325.39 g/mol
Exact Mass322.83
IUPAC Name1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene
SMILESCc1c(Cl)c(Br)cc(Br)c1N=C=O
InChIInChI=1S/C8H4Br2ClNO/c1-4-7(11)5(9)2-6(10)8(4)12-3-13/h2H,1H3
InChIKeyRWHYTMXYKPHHMU-UHFFFAOYSA-N
XLogP4.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.14
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

1,3-dibromo-2-isocyanato-5-methylbenzene
CID 63109836
1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
CID 169354663
1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine
CID 168601731
1-bromo-2,5-dichloro-3-isocyanatobenzene
CID 169354684
1-bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene
CID 169352133
1-bromo-3,5-difluoro-2-isocyanatobenzene
CID 2733364
1,4-dibromo-2-chloro-3-methylbenzene
CID 44891208
2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene
CID 15407762
1,2,5-triisocyanato-3,4-dimethylbenzene
CID 87556627
5-chloro-1-fluoro-2-isocyanato-3-methylbenzene
CID 54334520
5-chloro-3-isocyanato-2-methylfuran
CID 83914170
2,4-dibromo-1-isocyanato-3,5-dimethylbenzene
CID 169352483

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene?
The IUPAC name of 1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene (CID 169352191) is 1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene.
What is the SMILES notation for 1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene?
The canonical SMILES for 1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene is Cc1c(Cl)c(Br)cc(Br)c1N=C=O.
What is the InChIKey of 1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene?
The InChIKey is RWHYTMXYKPHHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2ClNO/c1-4-7(11)5(9)2-6(10)8(4)12-3-13/h2H,1H3.
What are the key properties of 1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene?
1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene has a molecular weight of 325.39 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene is sourced from PubChem (CID 169352191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).