2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile

C13H15BrN2O — CID 95277143

IUPAC2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile
SMILESCOc1ccc(Br)cc1[C@H]1CCCN1CC#N
InChIInChI=1S/C13H15BrN2O/c1-17-13-5-4-10(14)9-11(13)12-3-2-7-16(12)8-6-15/h4-5,9,12H,2-3,7-8H2,1H3/t12-/m1/s1
InChIKeyIESDWVXBGYTBFD-GFCCVEGCSA-N
MW295.18 g/mol
LogP3.12
Rot. Bonds3

About 2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile

2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile (PubChem CID 95277143) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile
PubChem CID95277143
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile
SMILESCOc1ccc(Br)cc1[C@H]1CCCN1CC#N
InChIInChI=1S/C13H15BrN2O/c1-17-13-5-4-10(14)9-11(13)12-3-2-7-16(12)8-6-15/h4-5,9,12H,2-3,7-8H2,1H3/t12-/m1/s1
InChIKeyIESDWVXBGYTBFD-GFCCVEGCSA-N
XLogP3.12
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-2-amine
CID 120848150
4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
CID 119135164
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 56822662
5-[[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridine
CID 86879239
(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 26522180
[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119765016
1-[(5-bromo-2-methoxyphenyl)methyl]-2-(bromomethyl)pyrrolidine
CID 80668876
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60618818
N-(4-bromo-2-fluorophenyl)-3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 55482757
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one
CID 60618941
2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanamine
CID 51657078
N-(1-cyanocyclopentyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8833510

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile (CID 95277143) is 2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile is COc1ccc(Br)cc1[C@H]1CCCN1CC#N.
What is the InChIKey of 2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile?
The InChIKey is IESDWVXBGYTBFD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-17-13-5-4-10(14)9-11(13)12-3-2-7-16(12)8-6-15/h4-5,9,12H,2-3,7-8H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile?
2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile has a molecular weight of 295.18 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 95277143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).