1-bromo-4-isocyano-2-methylbenzene

C8H6BrN — CID 58909525

IUPAC1-bromo-4-isocyano-2-methylbenzene
SMILES[C-]#[N+]c1ccc(Br)c(C)c1
InChIInChI=1S/C8H6BrN/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1H3
InChIKeySRXJIRUEECIHPG-UHFFFAOYSA-N
MW196.05 g/mol
LogP3.31
Rot. Bonds

About 1-bromo-4-isocyano-2-methylbenzene

1-bromo-4-isocyano-2-methylbenzene (PubChem CID 58909525) has the molecular formula C8H6BrN and a molecular weight of 196.05 g/mol. Its IUPAC name is 1-bromo-4-isocyano-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-isocyano-2-methylbenzene
PubChem CID58909525
Molecular FormulaC8H6BrN
Molecular Weight196.05 g/mol
Exact Mass194.97
IUPAC Name1-bromo-4-isocyano-2-methylbenzene
SMILES[C-]#[N+]c1ccc(Br)c(C)c1
InChIInChI=1S/C8H6BrN/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1H3
InChIKeySRXJIRUEECIHPG-UHFFFAOYSA-N
XLogP3.31
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-bromo-4-isocyano-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isocyano-2-methylbenzene?
The IUPAC name of 1-bromo-4-isocyano-2-methylbenzene (CID 58909525) is 1-bromo-4-isocyano-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-isocyano-2-methylbenzene?
The canonical SMILES for 1-bromo-4-isocyano-2-methylbenzene is [C-]#[N+]c1ccc(Br)c(C)c1.
What is the InChIKey of 1-bromo-4-isocyano-2-methylbenzene?
The InChIKey is SRXJIRUEECIHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1H3.
What are the key properties of 1-bromo-4-isocyano-2-methylbenzene?
1-bromo-4-isocyano-2-methylbenzene has a molecular weight of 196.05 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-isocyano-2-methylbenzene is sourced from PubChem (CID 58909525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).