4-(bromomethyl)-3,5-dimethylbenzonitrile

C10H10BrN — CID 22616109

IUPAC4-(bromomethyl)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1CBr
InChIInChI=1S/C10H10BrN/c1-7-3-9(6-12)4-8(2)10(7)5-11/h3-4H,5H2,1-2H3
InChIKeyKTMZKGBDKWXODN-UHFFFAOYSA-N
MW224.10 g/mol
LogP3.07
Rot. Bonds1

About 4-(bromomethyl)-3,5-dimethylbenzonitrile

4-(bromomethyl)-3,5-dimethylbenzonitrile (PubChem CID 22616109) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 4-(bromomethyl)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-3,5-dimethylbenzonitrile
PubChem CID22616109
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name4-(bromomethyl)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1CBr
InChIInChI=1S/C10H10BrN/c1-7-3-9(6-12)4-8(2)10(7)5-11/h3-4H,5H2,1-2H3
InChIKeyKTMZKGBDKWXODN-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

4-(chloromethyl)-3-methoxy-5-methylbenzonitrile
CID 171021005
4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile
CID 171860400
4-[4-(bromomethyl)-3-methylphenoxy]-3,5-dimethylbenzonitrile
CID 107088751
3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
2-(2-chloro-4-cyano-6-methylphenyl)acetic acid
CID 119008534
2-(bromomethyl)-3,4-dimethylbenzonitrile
CID 171013334
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761
4-amino-3-methylbenzonitrile
CID 7010316
4-[4-(bromomethyl)-3-methylphenyl]benzonitrile
CID 143812955
2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
CID 119012528
methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
CID 131589844
4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171020014

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(bromomethyl)-3,5-dimethylbenzonitrile (CID 22616109) is 4-(bromomethyl)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(bromomethyl)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(bromomethyl)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1CBr.
What is the InChIKey of 4-(bromomethyl)-3,5-dimethylbenzonitrile?
The InChIKey is KTMZKGBDKWXODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-7-3-9(6-12)4-8(2)10(7)5-11/h3-4H,5H2,1-2H3.
What are the key properties of 4-(bromomethyl)-3,5-dimethylbenzonitrile?
4-(bromomethyl)-3,5-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 4-(bromomethyl)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 22616109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).