2-bromo-5-isocyanato-1,3-dimethylbenzene

C9H8BrNO — CID 86672765

IUPAC2-bromo-5-isocyanato-1,3-dimethylbenzene
SMILESCc1cc(N=C=O)cc(C)c1Br
InChIInChI=1S/C9H8BrNO/c1-6-3-8(11-5-12)4-7(2)9(6)10/h3-4H,1-2H3
InChIKeyAJVVGMPXTVEDHV-UHFFFAOYSA-N
MW226.07 g/mol
LogP3.03
Rot. Bonds1

About 2-bromo-5-isocyanato-1,3-dimethylbenzene

2-bromo-5-isocyanato-1,3-dimethylbenzene (PubChem CID 86672765) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 2-bromo-5-isocyanato-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-5-isocyanato-1,3-dimethylbenzene
PubChem CID86672765
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name2-bromo-5-isocyanato-1,3-dimethylbenzene
SMILESCc1cc(N=C=O)cc(C)c1Br
InChIInChI=1S/C9H8BrNO/c1-6-3-8(11-5-12)4-7(2)9(6)10/h3-4H,1-2H3
InChIKeyAJVVGMPXTVEDHV-UHFFFAOYSA-N
XLogP3.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 53.03
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-bromo-5-isocyanato-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-5-isocyanato-1,3-dimethylbenzene (CID 86672765) is 2-bromo-5-isocyanato-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-5-isocyanato-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-5-isocyanato-1,3-dimethylbenzene is Cc1cc(N=C=O)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-isocyanato-1,3-dimethylbenzene?
The InChIKey is AJVVGMPXTVEDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-6-3-8(11-5-12)4-7(2)9(6)10/h3-4H,1-2H3.
What are the key properties of 2-bromo-5-isocyanato-1,3-dimethylbenzene?
2-bromo-5-isocyanato-1,3-dimethylbenzene has a molecular weight of 226.07 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-isocyanato-1,3-dimethylbenzene is sourced from PubChem (CID 86672765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).