4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile

C12H14BrNO2 — CID 171860400

IUPAC4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1C(O)C(O)CBr
InChIInChI=1S/C12H14BrNO2/c1-7-3-9(6-14)4-8(2)11(7)12(16)10(15)5-13/h3-4,10,12,15-16H,5H2,1-2H3
InChIKeyWCJHSNWMADGCQG-UHFFFAOYSA-N
MW284.15 g/mol
LogP1.96
Rot. Bonds3

About 4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile

4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile (PubChem CID 171860400) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile
PubChem CID171860400
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1C(O)C(O)CBr
InChIInChI=1S/C12H14BrNO2/c1-7-3-9(6-14)4-8(2)11(7)12(16)10(15)5-13/h3-4,10,12,15-16H,5H2,1-2H3
InChIKeyWCJHSNWMADGCQG-UHFFFAOYSA-N
XLogP1.96
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-3,5-dimethylbenzonitrile
CID 22616109
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817915
2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile
CID 171860045
4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile
CID 65454290
6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171859650
3-bromo-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171861192
3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol
CID 171859812
3-(1-hydroxyethyl)-4,5-dimethylbenzonitrile
CID 117277250
3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705
4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile
CID 65472274

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile (CID 171860400) is 4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1C(O)C(O)CBr.
What is the InChIKey of 4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile?
The InChIKey is WCJHSNWMADGCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7-3-9(6-14)4-8(2)11(7)12(16)10(15)5-13/h3-4,10,12,15-16H,5H2,1-2H3.
What are the key properties of 4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile?
4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile has a molecular weight of 284.15 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1,2-dihydroxypropyl)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 171860400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).