1-(2-bromobenzoyl)piperidine-3-carbaldehyde

C13H14BrNO2 — CID 82023409

IUPAC1-(2-bromobenzoyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(C(=O)c2ccccc2Br)C1
InChIInChI=1S/C13H14BrNO2/c14-12-6-2-1-5-11(12)13(17)15-7-3-4-10(8-15)9-16/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyYEUCNCDUODLAAN-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.50
Rot. Bonds2

About 1-(2-bromobenzoyl)piperidine-3-carbaldehyde

1-(2-bromobenzoyl)piperidine-3-carbaldehyde (PubChem CID 82023409) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-(2-bromobenzoyl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-bromobenzoyl)piperidine-3-carbaldehyde
PubChem CID82023409
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name1-(2-bromobenzoyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(C(=O)c2ccccc2Br)C1
InChIInChI=1S/C13H14BrNO2/c14-12-6-2-1-5-11(12)13(17)15-7-3-4-10(8-15)9-16/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyYEUCNCDUODLAAN-UHFFFAOYSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl)-(3-methylpiperidin-1-yl)methanone
CID 2842644
1-(2-bromobenzoyl)piperidine-3-carboxamide
CID 24692766
[1-(2-bromobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802255
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185
(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146494
N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51889560
(2-bromophenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152970
(3-bromo-2-chlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103993791
[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38460982
(2-bromophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 60954591
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
1-[(2-bromophenyl)methyl]piperidine-3-carbaldehyde
CID 62662381

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobenzoyl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(2-bromobenzoyl)piperidine-3-carbaldehyde (CID 82023409) is 1-(2-bromobenzoyl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(2-bromobenzoyl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(2-bromobenzoyl)piperidine-3-carbaldehyde is O=CC1CCCN(C(=O)c2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromobenzoyl)piperidine-3-carbaldehyde?
The InChIKey is YEUCNCDUODLAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-12-6-2-1-5-11(12)13(17)15-7-3-4-10(8-15)9-16/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 1-(2-bromobenzoyl)piperidine-3-carbaldehyde?
1-(2-bromobenzoyl)piperidine-3-carbaldehyde has a molecular weight of 296.16 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobenzoyl)piperidine-3-carbaldehyde is sourced from PubChem (CID 82023409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).