(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone

C13H14BrClN2O3 — CID 102962282

IUPAC(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1Br
InChIInChI=1S/C13H14BrClN2O3/c1-8-5-6-16(7-9(8)14)13(18)12-10(15)3-2-4-11(12)17(19)20/h2-4,8-9H,5-7H2,1H3
InChIKeyKZGWACALFNNFBS-UHFFFAOYSA-N
MW361.62 g/mol
LogP3.49
Rot. Bonds2

About (3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone

(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone (PubChem CID 102962282) has the molecular formula C13H14BrClN2O3 and a molecular weight of 361.62 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
PubChem CID102962282
Molecular FormulaC13H14BrClN2O3
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1Br
InChIInChI=1S/C13H14BrClN2O3/c1-8-5-6-16(7-9(8)14)13(18)12-10(15)3-2-4-11(12)17(19)20/h2-4,8-9H,5-7H2,1H3
InChIKeyKZGWACALFNNFBS-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

(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 114801490
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 103576019
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
(2-chloro-6-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 63658972
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681254
1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372268
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
2-chloro-6-nitrobenzoic acid
CID 170923318

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone (CID 102962282) is (3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone is CC1CCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1Br.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone?
The InChIKey is KZGWACALFNNFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3/c1-8-5-6-16(7-9(8)14)13(18)12-10(15)3-2-4-11(12)17(19)20/h2-4,8-9H,5-7H2,1H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone?
(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-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 (3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone is sourced from PubChem (CID 102962282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).