(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

C14H17ClN2O3 — CID 6941661

IUPAC(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN2O3/c1-9-4-3-5-10(2)16(9)14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,3-5H2,1-2H3/t9-,10+
InChIKeyAKRDGBGDSLJKGO-AOOOYVTPSA-N
MW296.75 g/mol
LogP3.65
Rot. Bonds2

About (4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 6941661) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID6941661
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN2O3/c1-9-4-3-5-10(2)16(9)14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,3-5H2,1-2H3/t9-,10+
InChIKeyAKRDGBGDSLJKGO-AOOOYVTPSA-N
XLogP3.65
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 ≤ 53.65
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

[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7353856
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
(3-bromo-4-chlorophenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 113329918
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323
(4-chloro-3-nitrophenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2933461
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 26058794
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (CID 6941661) is (4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCC[C@H](C)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is AKRDGBGDSLJKGO-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9-4-3-5-10(2)16(9)14(18)11-6-7-12(15)13(8-11)17(19)20/h6-10H,3-5H2,1-2H3/t9-,10+.
What are the key properties of (4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 296.75 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 6941661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).