(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone

C14H16Cl2N2O3 — CID 107188786

IUPAC(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-14(2)3-5-17(6-4-14)13(19)10-7-9(18(20)21)8-11(15)12(10)16/h7-8H,3-6H2,1-2H3
InChIKeyBSAUNDJHEKRJLC-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.16
Rot. Bonds2

About (2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone

(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone (PubChem CID 107188786) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is (2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
PubChem CID107188786
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1
InChIInChI=1S/C14H16Cl2N2O3/c1-14(2)3-5-17(6-4-14)13(19)10-7-9(18(20)21)8-11(15)12(10)16/h7-8H,3-6H2,1-2H3
InChIKeyBSAUNDJHEKRJLC-UHFFFAOYSA-N
XLogP4.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.16
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

(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
CID 107261912
[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
CID 107191893
(5-amino-2,3-dichlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107185070
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone (CID 107188786) is (2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone is CC1(C)CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1.
What is the InChIKey of (2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
The InChIKey is BSAUNDJHEKRJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-14(2)3-5-17(6-4-14)13(19)10-7-9(18(20)21)8-11(15)12(10)16/h7-8H,3-6H2,1-2H3.
What are the key properties of (2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone has a molecular weight of 331.20 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 107188786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).