1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile

C12H11BrN2O2 — CID 107729572

IUPAC1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)c1cc(Br)ccc1O
InChIInChI=1S/C12H11BrN2O2/c13-8-3-4-11(16)10(6-8)12(17)15-5-1-2-9(15)7-14/h3-4,6,9,16H,1-2,5H2
InChIKeyURXHWVRRDYCESC-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.28
Rot. Bonds1

About 1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile

1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile (PubChem CID 107729572) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
PubChem CID107729572
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)c1cc(Br)ccc1O
InChIInChI=1S/C12H11BrN2O2/c13-8-3-4-11(16)10(6-8)12(17)15-5-1-2-9(15)7-14/h3-4,6,9,16H,1-2,5H2
InChIKeyURXHWVRRDYCESC-UHFFFAOYSA-N
XLogP2.28
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
CID 115369074
1-(6-bromonaphthalene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 115353850
(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955443
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 107671433
1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile
CID 114027649
1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carbonitrile
CID 106501014
1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 113399970
1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile
CID 114029268
1-(5-bromo-2-hydroxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 107730090
1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile
CID 79016668
(4-amino-2-methylpiperidin-1-yl)-(5-bromo-2-hydroxyphenyl)methanone
CID 104872612
1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile
CID 114037441

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile (CID 107729572) is 1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)c1cc(Br)ccc1O.
What is the InChIKey of 1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile?
The InChIKey is URXHWVRRDYCESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c13-8-3-4-11(16)10(6-8)12(17)15-5-1-2-9(15)7-14/h3-4,6,9,16H,1-2,5H2.
What are the key properties of 1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile?
1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile has a molecular weight of 295.14 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 107729572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).