2-bromo-1,3-diisocyanatobenzene;ethane

C10H9BrN2O2 — CID 159499230

IUPAC2-bromo-1,3-diisocyanatobenzene;ethane
SMILESCC.O=C=Nc1cccc(N=C=O)c1Br
InChIInChI=1S/C8H3BrN2O2.C2H6/c9-8-6(10-4-12)2-1-3-7(8)11-5-13;1-2/h1-3H;1-2H3
InChIKeyLZECWTGVXMZVLP-UHFFFAOYSA-N
MW269.10 g/mol
LogP3.41
Rot. Bonds2

About 2-bromo-1,3-diisocyanatobenzene;ethane

2-bromo-1,3-diisocyanatobenzene;ethane (PubChem CID 159499230) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 2-bromo-1,3-diisocyanatobenzene;ethane.

Molecular Properties

Compound Name2-bromo-1,3-diisocyanatobenzene;ethane
PubChem CID159499230
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name2-bromo-1,3-diisocyanatobenzene;ethane
SMILESCC.O=C=Nc1cccc(N=C=O)c1Br
InChIInChI=1S/C8H3BrN2O2.C2H6/c9-8-6(10-4-12)2-1-3-7(8)11-5-13;1-2/h1-3H;1-2H3
InChIKeyLZECWTGVXMZVLP-UHFFFAOYSA-N
XLogP3.41
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene
CID 169354253
benzene;1,2-diisocyanatobenzene
CID 159551146
1,2-diisocyanatobenzene;ethene
CID 159765986
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
1,3-diisocyanato-2-prop-1-en-2-ylbenzene
CID 175136640
1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene
CID 11602399
1,3-diisocyanato-2-propylbenzene
CID 141450228
2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene
CID 87324900
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
1-ethyl-2-isocyanatobenzene
CID 583486
2-butyl-1,3-diisocyanatobenzene
CID 87259034
2-bromo-1-fluoro-4-isocyanato-3-methylbenzene
CID 169355399

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-diisocyanatobenzene;ethane?
The IUPAC name of 2-bromo-1,3-diisocyanatobenzene;ethane (CID 159499230) is 2-bromo-1,3-diisocyanatobenzene;ethane.
What is the SMILES notation for 2-bromo-1,3-diisocyanatobenzene;ethane?
The canonical SMILES for 2-bromo-1,3-diisocyanatobenzene;ethane is CC.O=C=Nc1cccc(N=C=O)c1Br.
What is the InChIKey of 2-bromo-1,3-diisocyanatobenzene;ethane?
The InChIKey is LZECWTGVXMZVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2O2.C2H6/c9-8-6(10-4-12)2-1-3-7(8)11-5-13;1-2/h1-3H;1-2H3.
What are the key properties of 2-bromo-1,3-diisocyanatobenzene;ethane?
2-bromo-1,3-diisocyanatobenzene;ethane has a molecular weight of 269.10 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-diisocyanatobenzene;ethane is sourced from PubChem (CID 159499230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).