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

C14H16Cl2N2O3 — CID 107188936

IUPAC(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C1
InChIInChI=1S/C14H16Cl2N2O3/c1-14(2)4-3-5-17(8-14)13(19)10-6-9(18(20)21)7-11(15)12(10)16/h6-7H,3-5,8H2,1-2H3
InChIKeySJSMZUBBYMSKJP-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.16
Rot. Bonds2

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

(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone (PubChem CID 107188936) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is (2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
PubChem CID107188936
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C1
InChIInChI=1S/C14H16Cl2N2O3/c1-14(2)4-3-5-17(8-14)13(19)10-6-9(18(20)21)7-11(15)12(10)16/h6-7H,3-5,8H2,1-2H3
InChIKeySJSMZUBBYMSKJP-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)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107200916
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
CID 102741873
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
CID 107261912
[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
CID 107191893

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone (CID 107188936) is (2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone is CC1(C)CCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C1.
What is the InChIKey of (2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone?
The InChIKey is SJSMZUBBYMSKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-14(2)4-3-5-17(8-14)13(19)10-6-9(18(20)21)7-11(15)12(10)16/h6-7H,3-5,8H2,1-2H3.
What are the key properties of (2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone?
(2,3-dichloro-5-nitrophenyl)-(3,3-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)-(3,3-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 107188936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).