4-(3-bromophenyl)pyrrolidine-3-carbonitrile

C11H11BrN2 — CID 131149410

IUPAC4-(3-bromophenyl)pyrrolidine-3-carbonitrile
SMILESN#CC1CNCC1c1cccc(Br)c1
InChIInChI=1S/C11H11BrN2/c12-10-3-1-2-8(4-10)11-7-14-6-9(11)5-13/h1-4,9,11,14H,6-7H2
InChIKeyOEHDFFCPAGKRNU-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.28
Rot. Bonds1

About 4-(3-bromophenyl)pyrrolidine-3-carbonitrile

4-(3-bromophenyl)pyrrolidine-3-carbonitrile (PubChem CID 131149410) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 4-(3-bromophenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromophenyl)pyrrolidine-3-carbonitrile
PubChem CID131149410
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name4-(3-bromophenyl)pyrrolidine-3-carbonitrile
SMILESN#CC1CNCC1c1cccc(Br)c1
InChIInChI=1S/C11H11BrN2/c12-10-3-1-2-8(4-10)11-7-14-6-9(11)5-13/h1-4,9,11,14H,6-7H2
InChIKeyOEHDFFCPAGKRNU-UHFFFAOYSA-N
XLogP2.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of 4-(3-bromophenyl)pyrrolidine-3-carbonitrile (CID 131149410) is 4-(3-bromophenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(3-bromophenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(3-bromophenyl)pyrrolidine-3-carbonitrile is N#CC1CNCC1c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)pyrrolidine-3-carbonitrile?
The InChIKey is OEHDFFCPAGKRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c12-10-3-1-2-8(4-10)11-7-14-6-9(11)5-13/h1-4,9,11,14H,6-7H2.
What are the key properties of 4-(3-bromophenyl)pyrrolidine-3-carbonitrile?
4-(3-bromophenyl)pyrrolidine-3-carbonitrile has a molecular weight of 251.13 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 131149410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).