(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone

C13H15ClN2O3 — CID 63393046

IUPAC(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCC(Cl)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O3/c1-9-7-10(4-5-12(9)16(18)19)13(17)15-6-2-3-11(14)8-15/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyXPQZTBNAPDLDMQ-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.75
Rot. Bonds2

About (3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone

(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone (PubChem CID 63393046) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
PubChem CID63393046
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCC(Cl)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O3/c1-9-7-10(4-5-12(9)16(18)19)13(17)15-6-2-3-11(14)8-15/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyXPQZTBNAPDLDMQ-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95336608
(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
CID 65460845
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 56826326
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 63393138
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 63393366

Frequently Asked Questions

What is the IUPAC name of (3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of (3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone (CID 63393046) is (3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for (3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for (3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCCC(Cl)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is XPQZTBNAPDLDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-9-7-10(4-5-12(9)16(18)19)13(17)15-6-2-3-11(14)8-15/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of (3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone?
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 282.73 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 63393046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).