3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile

C14H15BrN2O — CID 133465388

IUPAC3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
SMILESC=CCOC1CCN(c2ccc(C#N)cc2Br)C1
InChIInChI=1S/C14H15BrN2O/c1-2-7-18-12-5-6-17(10-12)14-4-3-11(9-16)8-13(14)15/h2-4,8,12H,1,5-7,10H2
InChIKeyPXEAUZKOOPDZIG-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.10
Rot. Bonds4

About 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile

3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile (PubChem CID 133465388) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
PubChem CID133465388
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
SMILESC=CCOC1CCN(c2ccc(C#N)cc2Br)C1
InChIInChI=1S/C14H15BrN2O/c1-2-7-18-12-5-6-17(10-12)14-4-3-11(9-16)8-13(14)15/h2-4,8,12H,1,5-7,10H2
InChIKeyPXEAUZKOOPDZIG-UHFFFAOYSA-N
XLogP3.10
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid
CID 82785719
4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile
CID 79018753
2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
CID 133465494
3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 79018528
3-bromo-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzonitrile
CID 82713075
3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 82697658
1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465243
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile
CID 54989810
3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 66632299
3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
CID 82810544

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile (CID 133465388) is 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile is C=CCOC1CCN(c2ccc(C#N)cc2Br)C1.
What is the InChIKey of 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile?
The InChIKey is PXEAUZKOOPDZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-2-7-18-12-5-6-17(10-12)14-4-3-11(9-16)8-13(14)15/h2-4,8,12H,1,5-7,10H2.
What are the key properties of 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile?
3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile has a molecular weight of 307.19 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 133465388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).