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

C14H17ClN2O3 — CID 115874305

IUPAC(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1C
InChIInChI=1S/C14H17ClN2O3/c1-9-6-7-16(8-10(9)2)14(18)11-4-3-5-12(15)13(11)17(19)20/h3-5,9-10H,6-8H2,1-2H3
InChIKeyQJSWNGBXDOZQGR-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.37
Rot. Bonds2

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

(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone (PubChem CID 115874305) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
PubChem CID115874305
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1C
InChIInChI=1S/C14H17ClN2O3/c1-9-6-7-16(8-10(9)2)14(18)11-4-3-5-12(15)13(11)17(19)20/h3-5,9-10H,6-8H2,1-2H3
InChIKeyQJSWNGBXDOZQGR-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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

(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 79832674
(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 79831111
(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone
CID 114683388
(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 102962282
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(4-amino-3-methylpiperidin-1-yl)-(3-chloro-2-fluorophenyl)methanone
CID 81266324
(3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114408693

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone (CID 115874305) is (3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1C.
What is the InChIKey of (3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone?
The InChIKey is QJSWNGBXDOZQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9-6-7-16(8-10(9)2)14(18)11-4-3-5-12(15)13(11)17(19)20/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of (3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone?
(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone has a molecular weight of 296.75 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 115874305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).