(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone

C14H17ClN2O3 — CID 114683137

IUPAC(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(Cl)C(C)C1
InChIInChI=1S/C14H17ClN2O3/c1-9-3-4-11(17(19)20)7-12(9)14(18)16-6-5-13(15)10(2)8-16/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKeyMZADZWZVBDQYMH-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.99
Rot. Bonds2

About (4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone

(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone (PubChem CID 114683137) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
PubChem CID114683137
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(Cl)C(C)C1
InChIInChI=1S/C14H17ClN2O3/c1-9-3-4-11(17(19)20)7-12(9)14(18)16-6-5-13(15)10(2)8-16/h3-4,7,10,13H,5-6,8H2,1-2H3
InChIKeyMZADZWZVBDQYMH-UHFFFAOYSA-N
XLogP2.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.99
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

(4-chloro-3-methylpiperidin-1-yl)-(2,5-dimethylphenyl)methanone
CID 114683079
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
(3,4-dimethylpiperidin-1-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297610
(2-hydrazinyl-5-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102971070
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 114680210
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
The IUPAC name of (4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone (CID 114683137) is (4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for (4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
The canonical SMILES for (4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone is Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(Cl)C(C)C1.
What is the InChIKey of (4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
The InChIKey is MZADZWZVBDQYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9-3-4-11(17(19)20)7-12(9)14(18)16-6-5-13(15)10(2)8-16/h3-4,7,10,13H,5-6,8H2,1-2H3.
What are the key properties of (4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone?
(4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone has a molecular weight of 296.75 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 114683137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).