2,4-dibromo-1-isocyanato-3,5-dimethylbenzene

C9H7Br2NO — CID 169352483

IUPAC2,4-dibromo-1-isocyanato-3,5-dimethylbenzene
SMILESCc1cc(N=C=O)c(Br)c(C)c1Br
InChIInChI=1S/C9H7Br2NO/c1-5-3-7(12-4-13)9(11)6(2)8(5)10/h3H,1-2H3
InChIKeyXOOMLGSPDKTYEN-UHFFFAOYSA-N
MW304.97 g/mol
LogP3.80
Rot. Bonds1

About 2,4-dibromo-1-isocyanato-3,5-dimethylbenzene

2,4-dibromo-1-isocyanato-3,5-dimethylbenzene (PubChem CID 169352483) has the molecular formula C9H7Br2NO and a molecular weight of 304.97 g/mol. Its IUPAC name is 2,4-dibromo-1-isocyanato-3,5-dimethylbenzene.

Molecular Properties

Compound Name2,4-dibromo-1-isocyanato-3,5-dimethylbenzene
PubChem CID169352483
Molecular FormulaC9H7Br2NO
Molecular Weight304.97 g/mol
Exact Mass302.89
IUPAC Name2,4-dibromo-1-isocyanato-3,5-dimethylbenzene
SMILESCc1cc(N=C=O)c(Br)c(C)c1Br
InChIInChI=1S/C9H7Br2NO/c1-5-3-7(12-4-13)9(11)6(2)8(5)10/h3H,1-2H3
InChIKeyXOOMLGSPDKTYEN-UHFFFAOYSA-N
XLogP3.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.97
LogP ≤ 53.80
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 2,4-dibromo-1-isocyanato-3,5-dimethylbenzene?
The IUPAC name of 2,4-dibromo-1-isocyanato-3,5-dimethylbenzene (CID 169352483) is 2,4-dibromo-1-isocyanato-3,5-dimethylbenzene.
What is the SMILES notation for 2,4-dibromo-1-isocyanato-3,5-dimethylbenzene?
The canonical SMILES for 2,4-dibromo-1-isocyanato-3,5-dimethylbenzene is Cc1cc(N=C=O)c(Br)c(C)c1Br.
What is the InChIKey of 2,4-dibromo-1-isocyanato-3,5-dimethylbenzene?
The InChIKey is XOOMLGSPDKTYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO/c1-5-3-7(12-4-13)9(11)6(2)8(5)10/h3H,1-2H3.
What are the key properties of 2,4-dibromo-1-isocyanato-3,5-dimethylbenzene?
2,4-dibromo-1-isocyanato-3,5-dimethylbenzene has a molecular weight of 304.97 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-isocyanato-3,5-dimethylbenzene is sourced from PubChem (CID 169352483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).