(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone

C13H15BrN2O3 — CID 80660382

IUPAC(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC(Br)C1
InChIInChI=1S/C13H15BrN2O3/c1-9-4-5-11(16(18)19)7-12(9)13(17)15-6-2-3-10(14)8-15/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyKAHHNYMLGJVRLK-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.90
Rot. Bonds2

About (3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone

(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone (PubChem CID 80660382) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
PubChem CID80660382
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC(Br)C1
InChIInChI=1S/C13H15BrN2O3/c1-9-4-5-11(16(18)19)7-12(9)13(17)15-6-2-3-10(14)8-15/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyKAHHNYMLGJVRLK-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'}

Analyze (3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 114683137
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone (CID 80660382) is (3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone is Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCCC(Br)C1.
What is the InChIKey of (3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
The InChIKey is KAHHNYMLGJVRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-9-4-5-11(16(18)19)7-12(9)13(17)15-6-2-3-10(14)8-15/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of (3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
(3-bromopiperidin-1-yl)-(2-methyl-5-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-5-nitrophenyl)methanone is sourced from PubChem (CID 80660382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).