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

C13H14Cl2N2O3 — CID 107187018

IUPAC(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-8-4-2-3-5-16(8)13(18)10-6-9(17(19)20)7-11(14)12(10)15/h6-8H,2-5H2,1H3
InChIKeyWDVVKGQLPRDWIS-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.92
Rot. Bonds2

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

(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone (PubChem CID 107187018) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is (2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
PubChem CID107187018
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-8-4-2-3-5-16(8)13(18)10-6-9(17(19)20)7-11(14)12(10)15/h6-8H,2-5H2,1H3
InChIKeyWDVVKGQLPRDWIS-UHFFFAOYSA-N
XLogP3.92
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.92
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-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
CID 107200592
(2,3-dichloro-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107188928
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 107187498
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of (2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone (CID 107187018) is (2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of (2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The InChIKey is WDVVKGQLPRDWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-8-4-2-3-5-16(8)13(18)10-6-9(17(19)20)7-11(14)12(10)15/h6-8H,2-5H2,1H3.
What are the key properties of (2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone has a molecular weight of 317.17 g/mol, XLogP of 3.92, 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)-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107187018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).