(2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile

C10H9BrClN — CID 93195030

IUPAC(2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile
SMILESCc1ccc(C[C@H](Cl)C#N)c(Br)c1
InChIInChI=1S/C10H9BrClN/c1-7-2-3-8(10(11)4-7)5-9(12)6-13/h2-4,9H,5H2,1H3/t9-/m0/s1
InChIKeyMFTQSBWQNQQNMR-VIFPVBQESA-N
MW258.55 g/mol
LogP3.43
Rot. Bonds2

About (2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile

(2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile (PubChem CID 93195030) has the molecular formula C10H9BrClN and a molecular weight of 258.55 g/mol. Its IUPAC name is (2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile.

Molecular Properties

Compound Name(2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile
PubChem CID93195030
Molecular FormulaC10H9BrClN
Molecular Weight258.55 g/mol
Exact Mass256.96
IUPAC Name(2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile
SMILESCc1ccc(C[C@H](Cl)C#N)c(Br)c1
InChIInChI=1S/C10H9BrClN/c1-7-2-3-8(10(11)4-7)5-9(12)6-13/h2-4,9H,5H2,1H3/t9-/m0/s1
InChIKeyMFTQSBWQNQQNMR-VIFPVBQESA-N
XLogP3.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.55
LogP ≤ 53.43
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

(2S)-1-(2-bromo-4-methylphenyl)propan-2-amine
CID 131058214
3-(2-bromo-4-methylphenyl)propanenitrile
CID 82054480
3-(3-bromo-4-methylphenyl)-2-chloropropanenitrile
CID 82054686
1-(2-bromo-4-methylphenyl)butan-2-amine;hydrochloride
CID 170889223
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
5-(2-bromo-4-methylphenyl)-4-methylpentan-2-one
CID 83924454
2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
CID 75525246
(2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile
CID 130055180
2-bromo-1-but-3-ynyl-4-methylbenzene
CID 83924480
2-chloro-3-(3,4-dimethylphenyl)propanenitrile
CID 82054377
N-[(2-bromo-4-methylphenyl)methyl]-2-methylcyclopropan-1-amine
CID 115556760
2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile
CID 106869774

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile?
The IUPAC name of (2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile (CID 93195030) is (2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile.
What is the SMILES notation for (2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile?
The canonical SMILES for (2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile is Cc1ccc(C[C@H](Cl)C#N)c(Br)c1.
What is the InChIKey of (2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile?
The InChIKey is MFTQSBWQNQQNMR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9BrClN/c1-7-2-3-8(10(11)4-7)5-9(12)6-13/h2-4,9H,5H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile?
(2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile has a molecular weight of 258.55 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile is sourced from PubChem (CID 93195030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).