5-bromo-4-isocyano-2-methylbenzonitrile

C9H5BrN2 — CID 140759937

IUPAC5-bromo-4-isocyano-2-methylbenzonitrile
SMILES[C-]#[N+]c1cc(C)c(C#N)cc1Br
InChIInChI=1S/C9H5BrN2/c1-6-3-9(12-2)8(10)4-7(6)5-11/h3-4H,1H3
InChIKeyRWJXPFIKHRNCEG-UHFFFAOYSA-N
MW221.06 g/mol
LogP3.18
Rot. Bonds

About 5-bromo-4-isocyano-2-methylbenzonitrile

5-bromo-4-isocyano-2-methylbenzonitrile (PubChem CID 140759937) has the molecular formula C9H5BrN2 and a molecular weight of 221.06 g/mol. Its IUPAC name is 5-bromo-4-isocyano-2-methylbenzonitrile.

Molecular Properties

Compound Name5-bromo-4-isocyano-2-methylbenzonitrile
PubChem CID140759937
Molecular FormulaC9H5BrN2
Molecular Weight221.06 g/mol
Exact Mass219.96
IUPAC Name5-bromo-4-isocyano-2-methylbenzonitrile
SMILES[C-]#[N+]c1cc(C)c(C#N)cc1Br
InChIInChI=1S/C9H5BrN2/c1-6-3-9(12-2)8(10)4-7(6)5-11/h3-4H,1H3
InChIKeyRWJXPFIKHRNCEG-UHFFFAOYSA-N
XLogP3.18
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-chloro-2-methylbenzonitrile
CID 131441428
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
4-bromo-5-hydroxy-2-methylbenzonitrile
CID 131314645
5-bromo-2-isocyanobenzonitrile
CID 84674771
2,4-dibromo-5-methylbenzonitrile
CID 12580552
1-bromo-2-chloro-5-isocyano-4-methylbenzene
CID 167421152
5-bromo-2-hydroxy-4-methylbenzonitrile
CID 67186294
3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile
CID 167563836
1,2-diisocyanobenzene;2-methylbenzonitrile;propane
CID 159852662
5-isocyano-2,6-di(propan-2-yl)pyridine-3-carbonitrile
CID 140627573
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
2,4,5-tribromobenzonitrile
CID 119003034

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-isocyano-2-methylbenzonitrile?
The IUPAC name of 5-bromo-4-isocyano-2-methylbenzonitrile (CID 140759937) is 5-bromo-4-isocyano-2-methylbenzonitrile.
What is the SMILES notation for 5-bromo-4-isocyano-2-methylbenzonitrile?
The canonical SMILES for 5-bromo-4-isocyano-2-methylbenzonitrile is [C-]#[N+]c1cc(C)c(C#N)cc1Br.
What is the InChIKey of 5-bromo-4-isocyano-2-methylbenzonitrile?
The InChIKey is RWJXPFIKHRNCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2/c1-6-3-9(12-2)8(10)4-7(6)5-11/h3-4H,1H3.
What are the key properties of 5-bromo-4-isocyano-2-methylbenzonitrile?
5-bromo-4-isocyano-2-methylbenzonitrile has a molecular weight of 221.06 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-isocyano-2-methylbenzonitrile is sourced from PubChem (CID 140759937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).