(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone

C13H16BrNO2 — CID 80660088

IUPAC(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCCC(Br)C1
InChIInChI=1S/C13H16BrNO2/c1-17-12-7-3-2-6-11(12)13(16)15-8-4-5-10(14)9-15/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyIGWPRRFBCLGVLV-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.69
Rot. Bonds2

About (3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone

(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone (PubChem CID 80660088) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone
PubChem CID80660088
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCCC(Br)C1
InChIInChI=1S/C13H16BrNO2/c1-17-12-7-3-2-6-11(12)13(16)15-8-4-5-10(14)9-15/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyIGWPRRFBCLGVLV-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.69
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

[(3S)-3-aminopiperidin-1-yl]-(2-methoxyphenyl)methanone
CID 129366272
(3-aminopiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119381351
(3-bromopiperidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 80658518
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
[1-(2-methoxybenzoyl)piperidin-3-yl]-(4-methoxyphenyl)methanone
CID 110394690
(4-chlorophenyl)-[1-(2-methoxybenzoyl)piperidin-3-yl]methanone
CID 110289388
methyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 84581536
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 95725717
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 70720977

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone (CID 80660088) is (3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCCC(Br)C1.
What is the InChIKey of (3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone?
The InChIKey is IGWPRRFBCLGVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-12-7-3-2-6-11(12)13(16)15-8-4-5-10(14)9-15/h2-3,6-7,10H,4-5,8-9H2,1H3.
What are the key properties of (3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone?
(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone has a molecular weight of 298.18 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone is sourced from PubChem (CID 80660088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).