[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate

C20H20N2O6 — CID 89044199

IUPAC[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
SMILESCOc1cc(C(=O)N2CCCCC2)c([N+](=O)[O-])cc1OC(=O)c1ccccc1
InChIInChI=1S/C20H20N2O6/c1-27-17-12-15(19(23)21-10-6-3-7-11-21)16(22(25)26)13-18(17)28-20(24)14-8-4-2-5-9-14/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
InChIKeyZADFCDXQHMEFBI-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.45
Rot. Bonds5

About [2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate

[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate (PubChem CID 89044199) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
PubChem CID89044199
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
SMILESCOc1cc(C(=O)N2CCCCC2)c([N+](=O)[O-])cc1OC(=O)c1ccccc1
InChIInChI=1S/C20H20N2O6/c1-27-17-12-15(19(23)21-10-6-3-7-11-21)16(22(25)26)13-18(17)28-20(24)14-8-4-2-5-9-14/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
InChIKeyZADFCDXQHMEFBI-UHFFFAOYSA-N
XLogP3.45
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 14892248
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 2-nitrobenzoate
CID 1331771
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 51125348
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
(3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 34326003
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 51132499
[2-methoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
CID 1127205
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate?
The IUPAC name of [2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate (CID 89044199) is [2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate.
What is the SMILES notation for [2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate?
The canonical SMILES for [2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate is COc1cc(C(=O)N2CCCCC2)c([N+](=O)[O-])cc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate?
The InChIKey is ZADFCDXQHMEFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-27-17-12-15(19(23)21-10-6-3-7-11-21)16(22(25)26)13-18(17)28-20(24)14-8-4-2-5-9-14/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3.
What are the key properties of [2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate?
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate has a molecular weight of 384.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate is sourced from PubChem (CID 89044199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).