(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone

C13H15BrN2O3 — CID 80661458

IUPAC(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCCC(Br)C1
InChIInChI=1S/C13H15BrN2O3/c1-9-4-2-6-11(16(18)19)12(9)13(17)15-7-3-5-10(14)8-15/h2,4,6,10H,3,5,7-8H2,1H3
InChIKeyMCFFGAZUZCZNOU-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.90
Rot. Bonds2

About (3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone

(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone (PubChem CID 80661458) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
PubChem CID80661458
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCCC(Br)C1
InChIInChI=1S/C13H15BrN2O3/c1-9-4-2-6-11(16(18)19)12(9)13(17)15-7-3-5-10(14)8-15/h2,4,6,10H,3,5,7-8H2,1H3
InChIKeyMCFFGAZUZCZNOU-UHFFFAOYSA-N
XLogP2.90
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 114801733
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 80677628
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 103975798
(3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
CID 81421108
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone (CID 80661458) is (3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone is Cc1cccc([N+](=O)[O-])c1C(=O)N1CCCC(Br)C1.
What is the InChIKey of (3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is MCFFGAZUZCZNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-9-4-2-6-11(16(18)19)12(9)13(17)15-7-3-5-10(14)8-15/h2,4,6,10H,3,5,7-8H2,1H3.
What are the key properties of (3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone?
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 327.18 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone is sourced from PubChem (CID 80661458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).