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

C8H5Br2NO — CID 63109836

IUPAC1,3-dibromo-2-isocyanato-5-methylbenzene
SMILESCc1cc(Br)c(N=C=O)c(Br)c1
InChIInChI=1S/C8H5Br2NO/c1-5-2-6(9)8(11-4-12)7(10)3-5/h2-3H,1H3
InChIKeyAHTMIQHZSZYTNI-UHFFFAOYSA-N
MW290.94 g/mol
LogP3.49
Rot. Bonds1

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

1,3-dibromo-2-isocyanato-5-methylbenzene (PubChem CID 63109836) has the molecular formula C8H5Br2NO and a molecular weight of 290.94 g/mol. Its IUPAC name is 1,3-dibromo-2-isocyanato-5-methylbenzene.

Molecular Properties

Compound Name1,3-dibromo-2-isocyanato-5-methylbenzene
PubChem CID63109836
Molecular FormulaC8H5Br2NO
Molecular Weight290.94 g/mol
Exact Mass288.87
IUPAC Name1,3-dibromo-2-isocyanato-5-methylbenzene
SMILESCc1cc(Br)c(N=C=O)c(Br)c1
InChIInChI=1S/C8H5Br2NO/c1-5-2-6(9)8(11-4-12)7(10)3-5/h2-3H,1H3
InChIKeyAHTMIQHZSZYTNI-UHFFFAOYSA-N
XLogP3.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.94
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-isocyanato-5-methylbenzene?
The IUPAC name of 1,3-dibromo-2-isocyanato-5-methylbenzene (CID 63109836) is 1,3-dibromo-2-isocyanato-5-methylbenzene.
What is the SMILES notation for 1,3-dibromo-2-isocyanato-5-methylbenzene?
The canonical SMILES for 1,3-dibromo-2-isocyanato-5-methylbenzene is Cc1cc(Br)c(N=C=O)c(Br)c1.
What is the InChIKey of 1,3-dibromo-2-isocyanato-5-methylbenzene?
The InChIKey is AHTMIQHZSZYTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2NO/c1-5-2-6(9)8(11-4-12)7(10)3-5/h2-3H,1H3.
What are the key properties of 1,3-dibromo-2-isocyanato-5-methylbenzene?
1,3-dibromo-2-isocyanato-5-methylbenzene has a molecular weight of 290.94 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-isocyanato-5-methylbenzene is sourced from PubChem (CID 63109836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).