[1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone

C16H20ClN3O4 — CID 134051230

IUPAC[1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(C1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])C1)N1CCOCC1
InChIInChI=1S/C16H20ClN3O4/c17-13-3-4-14(15(10-13)20(22)23)19-5-1-2-12(11-19)16(21)18-6-8-24-9-7-18/h3-4,10,12H,1-2,5-9,11H2
InChIKeyDCPKGNWBCKQPJZ-UHFFFAOYSA-N
MW353.81 g/mol
LogP2.32
Rot. Bonds3

About [1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone

[1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 134051230) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is [1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID134051230
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name[1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(C1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])C1)N1CCOCC1
InChIInChI=1S/C16H20ClN3O4/c17-13-3-4-14(15(10-13)20(22)23)19-5-1-2-12(11-19)16(21)18-6-8-24-9-7-18/h3-4,10,12H,1-2,5-9,11H2
InChIKeyDCPKGNWBCKQPJZ-UHFFFAOYSA-N
XLogP2.32
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
CID 18142982
morpholin-4-yl-[(3R)-1-(3-nitro-2-pyridinyl)piperidin-3-yl]methanone
CID 51532486
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
[1-(2,4-dichlorobenzoyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51326639
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
1-(4-chloro-2-nitrophenyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 133270010
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
[(3S)-1-(2-amino-6-chloropyrimidin-4-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51983130
N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide
CID 16962507

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone (CID 134051230) is [1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone is O=C(C1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])C1)N1CCOCC1.
What is the InChIKey of [1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is DCPKGNWBCKQPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4/c17-13-3-4-14(15(10-13)20(22)23)19-5-1-2-12(11-19)16(21)18-6-8-24-9-7-18/h3-4,10,12H,1-2,5-9,11H2.
What are the key properties of [1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone?
[1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 353.81 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134051230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).