2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone

C15H19ClN2O3 — CID 172639804

IUPAC2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C15H19ClN2O3/c1-10-5-11(2)9-17(8-10)15(19)6-12-3-4-13(18(20)21)7-14(12)16/h3-4,7,10-11H,5-6,8-9H2,1-2H3
InChIKeyGFWNKLBNCNCPSV-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.30
Rot. Bonds3

About 2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 172639804) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID172639804
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C15H19ClN2O3/c1-10-5-11(2)9-17(8-10)15(19)6-12-3-4-13(18(20)21)7-14(12)16/h3-4,7,10-11H,5-6,8-9H2,1-2H3
InChIKeyGFWNKLBNCNCPSV-UHFFFAOYSA-N
XLogP3.30
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536229
2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026527
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119485212
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9246963
2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471752
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 4631761
N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64733850
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 79992733
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 172639804) is 2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is GFWNKLBNCNCPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10-5-11(2)9-17(8-10)15(19)6-12-3-4-13(18(20)21)7-14(12)16/h3-4,7,10-11H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 310.78 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 172639804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).