4-(3-bromopyrrolidine-1-carbonyl)benzonitrile

C12H11BrN2O — CID 80677317

IUPAC4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(Br)C2)cc1
InChIInChI=1S/C12H11BrN2O/c13-11-5-6-15(8-11)12(16)10-3-1-9(7-14)2-4-10/h1-4,11H,5-6,8H2
InChIKeyXCXADTCRQCWVAW-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.17
Rot. Bonds1

About 4-(3-bromopyrrolidine-1-carbonyl)benzonitrile

4-(3-bromopyrrolidine-1-carbonyl)benzonitrile (PubChem CID 80677317) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 4-(3-bromopyrrolidine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
PubChem CID80677317
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(Br)C2)cc1
InChIInChI=1S/C12H11BrN2O/c13-11-5-6-15(8-11)12(16)10-3-1-9(7-14)2-4-10/h1-4,11H,5-6,8H2
InChIKeyXCXADTCRQCWVAW-UHFFFAOYSA-N
XLogP2.17
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 80678075
4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile
CID 24794508
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 91910268
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile
CID 131703865
4-(3-fluoro-4-oxopiperidine-1-carbonyl)benzonitrile
CID 11357017
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopyrrolidine-1-carbonyl)benzonitrile?
The IUPAC name of 4-(3-bromopyrrolidine-1-carbonyl)benzonitrile (CID 80677317) is 4-(3-bromopyrrolidine-1-carbonyl)benzonitrile.
What is the SMILES notation for 4-(3-bromopyrrolidine-1-carbonyl)benzonitrile?
The canonical SMILES for 4-(3-bromopyrrolidine-1-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCC(Br)C2)cc1.
What is the InChIKey of 4-(3-bromopyrrolidine-1-carbonyl)benzonitrile?
The InChIKey is XCXADTCRQCWVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c13-11-5-6-15(8-11)12(16)10-3-1-9(7-14)2-4-10/h1-4,11H,5-6,8H2.
What are the key properties of 4-(3-bromopyrrolidine-1-carbonyl)benzonitrile?
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile has a molecular weight of 279.14 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopyrrolidine-1-carbonyl)benzonitrile is sourced from PubChem (CID 80677317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).