(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone

C13H14BrClN2O3 — CID 114683265

IUPAC(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCC1Br
InChIInChI=1S/C13H14BrClN2O3/c1-8-7-16(5-4-11(8)14)13(18)10-3-2-9(15)6-12(10)17(19)20/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyKGCIRTIUDVFJSG-UHFFFAOYSA-N
MW361.62 g/mol
LogP3.49
Rot. Bonds2

About (4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone

(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone (PubChem CID 114683265) has the molecular formula C13H14BrClN2O3 and a molecular weight of 361.62 g/mol. Its IUPAC name is (4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
PubChem CID114683265
Molecular FormulaC13H14BrClN2O3
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Name(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCC1Br
InChIInChI=1S/C13H14BrClN2O3/c1-8-7-16(5-4-11(8)14)13(18)10-3-2-9(15)6-12(10)17(19)20/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyKGCIRTIUDVFJSG-UHFFFAOYSA-N
XLogP3.49
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 53.49
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-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 107994318
(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 79992842
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
The IUPAC name of (4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone (CID 114683265) is (4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for (4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
The canonical SMILES for (4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone is CC1CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCC1Br.
What is the InChIKey of (4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
The InChIKey is KGCIRTIUDVFJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3/c1-8-7-16(5-4-11(8)14)13(18)10-3-2-9(15)6-12(10)17(19)20/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of (4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone?
(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone has a molecular weight of 361.62 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 114683265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).