1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile

C13H15BrN2 — CID 117018351

IUPAC1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
SMILESCC1(C)CC(C#N)CN1c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2/c1-13(2)7-10(8-15)9-16(13)12-5-3-4-11(14)6-12/h3-6,10H,7,9H2,1-2H3
InChIKeyABWMYGOUXRZKHI-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.58
Rot. Bonds1

About 1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile

1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile (PubChem CID 117018351) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
PubChem CID117018351
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
SMILESCC1(C)CC(C#N)CN1c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2/c1-13(2)7-10(8-15)9-16(13)12-5-3-4-11(14)6-12/h3-6,10H,7,9H2,1-2H3
InChIKeyABWMYGOUXRZKHI-UHFFFAOYSA-N
XLogP3.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-N,5,5-trimethylpyrrolidin-3-amine
CID 117018258
2-[1-(3-bromophenyl)-5,5-dimethylpyrrolidin-3-yl]ethanol
CID 117018566
2-[4-(3-bromophenyl)-1,5,5-trimethylpiperazin-2-yl]ethanamine
CID 84607204
1-(3-bromophenyl)aziridine-2-carbonitrile
CID 117009852
1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024554
[1-(3-bromophenyl)-2,2-dimethylpiperidin-4-yl]methanol
CID 117020724
1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
CID 117020305
1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018322
1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
CID 117005994
2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile
CID 117018606
(3R)-1-(3-bromophenyl)-3,5-dimethylpiperazine
CID 146646153
2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604801

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile (CID 117018351) is 1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile is CC1(C)CC(C#N)CN1c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
The InChIKey is ABWMYGOUXRZKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-13(2)7-10(8-15)9-16(13)12-5-3-4-11(14)6-12/h3-6,10H,7,9H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile has a molecular weight of 279.18 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 117018351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).