benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide

C12H17BrN2 — CID 158350382

IUPACbenzonitrile;(2S)-2-methylpyrrolidine;hydrobromide
SMILESBr.C[C@H]1CCCN1.N#Cc1ccccc1
InChIInChI=1S/C7H5N.C5H11N.BrH/c8-6-7-4-2-1-3-5-7;1-5-3-2-4-6-5;/h1-5H;5-6H,2-4H2,1H3;1H/t;5-;/m.0./s1
InChIKeyJBMPMHIFHPKIJD-NXAOXGSFSA-N
MW269.19 g/mol
LogP2.89
Rot. Bonds

About benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide

benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide (PubChem CID 158350382) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide.

Molecular Properties

Compound Namebenzonitrile;(2S)-2-methylpyrrolidine;hydrobromide
PubChem CID158350382
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Namebenzonitrile;(2S)-2-methylpyrrolidine;hydrobromide
SMILESBr.C[C@H]1CCCN1.N#Cc1ccccc1
InChIInChI=1S/C7H5N.C5H11N.BrH/c8-6-7-4-2-1-3-5-7;1-5-3-2-4-6-5;/h1-5H;5-6H,2-4H2,1H3;1H/t;5-;/m.0./s1
InChIKeyJBMPMHIFHPKIJD-NXAOXGSFSA-N
XLogP2.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide?
The IUPAC name of benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide (CID 158350382) is benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide.
What is the SMILES notation for benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide?
The canonical SMILES for benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide is Br.C[C@H]1CCCN1.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide?
The InChIKey is JBMPMHIFHPKIJD-NXAOXGSFSA-N. The full InChI is InChI=1S/C7H5N.C5H11N.BrH/c8-6-7-4-2-1-3-5-7;1-5-3-2-4-6-5;/h1-5H;5-6H,2-4H2,1H3;1H/t;5-;/m.0./s1.
What are the key properties of benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide?
benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide has a molecular weight of 269.19 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide is sourced from PubChem (CID 158350382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).