(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone

C13H15ClN2O4 — CID 43216619

IUPAC(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15ClN2O4/c1-20-10-4-6-15(7-5-10)13(17)11-8-9(14)2-3-12(11)16(18)19/h2-3,8,10H,4-7H2,1H3
InChIKeyUPSFEGLXDQDKOI-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds3

About (5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone

(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone (PubChem CID 43216619) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
PubChem CID43216619
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15ClN2O4/c1-20-10-4-6-15(7-5-10)13(17)11-8-9(14)2-3-12(11)16(18)19/h2-3,8,10H,4-7H2,1H3
InChIKeyUPSFEGLXDQDKOI-UHFFFAOYSA-N
XLogP2.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(5-chloro-2-nitrophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677692
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581677
(2-hydroxy-3-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103746323

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone (CID 43216619) is (5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone is COC1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone?
The InChIKey is UPSFEGLXDQDKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-20-10-4-6-15(7-5-10)13(17)11-8-9(14)2-3-12(11)16(18)19/h2-3,8,10H,4-7H2,1H3.
What are the key properties of (5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone?
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 298.73 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 43216619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).