2-(bromomethyl)-3,4-dimethylbenzonitrile

C10H10BrN — CID 171013334

IUPAC2-(bromomethyl)-3,4-dimethylbenzonitrile
SMILESCc1ccc(C#N)c(CBr)c1C
InChIInChI=1S/C10H10BrN/c1-7-3-4-9(6-12)10(5-11)8(7)2/h3-4H,5H2,1-2H3
InChIKeyBFHDEMDLMVCQRM-UHFFFAOYSA-N
MW224.10 g/mol
LogP3.07
Rot. Bonds1

About 2-(bromomethyl)-3,4-dimethylbenzonitrile

2-(bromomethyl)-3,4-dimethylbenzonitrile (PubChem CID 171013334) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 2-(bromomethyl)-3,4-dimethylbenzonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-3,4-dimethylbenzonitrile
PubChem CID171013334
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name2-(bromomethyl)-3,4-dimethylbenzonitrile
SMILESCc1ccc(C#N)c(CBr)c1C
InChIInChI=1S/C10H10BrN/c1-7-3-4-9(6-12)10(5-11)8(7)2/h3-4H,5H2,1-2H3
InChIKeyBFHDEMDLMVCQRM-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184
2-(bromomethyl)-1-fluoro-3,4-dimethylbenzene
CID 130925987
2,3,4-triethylbenzonitrile
CID 22750758
4-bromo-2-(bromomethyl)-3-chlorobenzonitrile
CID 70090171
3-bromo-2-(bromomethyl)-4-fluorobenzonitrile
CID 131028928
ethyl 2-(bromomethyl)-6-chloro-3-cyanobenzoate
CID 131474164
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
2-formyl-3,4-dimethylbenzonitrile
CID 89039539
4-(bromomethyl)-3,5-dimethylbenzonitrile
CID 22616109
2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
CID 171027165
ethane;7-methyl-2,3-dihydro-1H-indene-4-carbonitrile
CID 142588105
ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,4-dimethylbenzonitrile?
The IUPAC name of 2-(bromomethyl)-3,4-dimethylbenzonitrile (CID 171013334) is 2-(bromomethyl)-3,4-dimethylbenzonitrile.
What is the SMILES notation for 2-(bromomethyl)-3,4-dimethylbenzonitrile?
The canonical SMILES for 2-(bromomethyl)-3,4-dimethylbenzonitrile is Cc1ccc(C#N)c(CBr)c1C.
What is the InChIKey of 2-(bromomethyl)-3,4-dimethylbenzonitrile?
The InChIKey is BFHDEMDLMVCQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-7-3-4-9(6-12)10(5-11)8(7)2/h3-4H,5H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3,4-dimethylbenzonitrile?
2-(bromomethyl)-3,4-dimethylbenzonitrile has a molecular weight of 224.10 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,4-dimethylbenzonitrile is sourced from PubChem (CID 171013334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).