N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide

C13H14BrN3O — CID 102817208

IUPACN-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2cc(Br)cc(C#N)c2)C1
InChIInChI=1S/C13H14BrN3O/c1-9(18)16-12-2-3-17(8-12)13-5-10(7-15)4-11(14)6-13/h4-6,12H,2-3,8H2,1H3,(H,16,18)
InChIKeyIGQOPZCPEYXLRG-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.04
Rot. Bonds2

About N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide

N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide (PubChem CID 102817208) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide
PubChem CID102817208
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2cc(Br)cc(C#N)c2)C1
InChIInChI=1S/C13H14BrN3O/c1-9(18)16-12-2-3-17(8-12)13-5-10(7-15)4-11(14)6-13/h4-6,12H,2-3,8H2,1H3,(H,16,18)
InChIKeyIGQOPZCPEYXLRG-UHFFFAOYSA-N
XLogP2.04
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-cyano-5-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 102817209
N-[1-(4-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]acetamide
CID 114766577
3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 102819240
3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 175650072
N-[1-(3-amino-5-cyano-2-pyridinyl)piperidin-4-yl]acetamide
CID 103469010
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile
CID 102957756
3-bromo-5-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 102816721
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 102816322
3-bromo-5-thiomorpholin-4-ylbenzonitrile
CID 102815217

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide (CID 102817208) is N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2cc(Br)cc(C#N)c2)C1.
What is the InChIKey of N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is IGQOPZCPEYXLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9(18)16-12-2-3-17(8-12)13-5-10(7-15)4-11(14)6-13/h4-6,12H,2-3,8H2,1H3,(H,16,18).
What are the key properties of N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide?
N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 308.18 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 102817208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).