(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone

C13H15ClN2O3 — CID 112576207

IUPAC(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O3/c1-9-5-2-3-8-15(9)13(17)10-6-4-7-11(12(10)14)16(18)19/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeySXVFJMPSVQJRJS-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.26
Rot. Bonds2

About (2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone

(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone (PubChem CID 112576207) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
PubChem CID112576207
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O3/c1-9-5-2-3-8-15(9)13(17)10-6-4-7-11(12(10)14)16(18)19/h4,6-7,9H,2-3,5,8H2,1H3
InChIKeySXVFJMPSVQJRJS-UHFFFAOYSA-N
XLogP3.26
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.26
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-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 115548215
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
CID 112576363
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43186537
[(2R)-2-methylpiperidin-1-yl]-[2-(4-nitropiperidin-1-yl)sulfonylphenyl]methanone
CID 1271835
(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 115931366

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone (CID 112576207) is (2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of (2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The InChIKey is SXVFJMPSVQJRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-9-5-2-3-8-15(9)13(17)10-6-4-7-11(12(10)14)16(18)19/h4,6-7,9H,2-3,5,8H2,1H3.
What are the key properties of (2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone has a molecular weight of 282.73 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 112576207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).