[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone

C20H20N4O8 — CID 51056310

IUPAC[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC)CC1
InChIInChI=1S/C20H20N4O8/c1-31-17-5-3-13(23(27)28)11-15(17)19(25)21-7-9-22(10-8-21)20(26)16-12-14(24(29)30)4-6-18(16)32-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyFHYOBMRFNKCBII-UHFFFAOYSA-N
MW444.40 g/mol
LogP2.12
Rot. Bonds6

About [4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone

[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone (PubChem CID 51056310) has the molecular formula C20H20N4O8 and a molecular weight of 444.40 g/mol. Its IUPAC name is [4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
PubChem CID51056310
Molecular FormulaC20H20N4O8
Molecular Weight444.40 g/mol
Exact Mass444.13
IUPAC Name[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC)CC1
InChIInChI=1S/C20H20N4O8/c1-31-17-5-3-13(23(27)28)11-15(17)19(25)21-7-9-22(10-8-21)20(26)16-12-14(24(29)30)4-6-18(16)32-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyFHYOBMRFNKCBII-UHFFFAOYSA-N
XLogP2.12
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The IUPAC name of [4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone (CID 51056310) is [4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The canonical SMILES for [4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC)CC1.
What is the InChIKey of [4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The InChIKey is FHYOBMRFNKCBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O8/c1-31-17-5-3-13(23(27)28)11-15(17)19(25)21-7-9-22(10-8-21)20(26)16-12-14(24(29)30)4-6-18(16)32-2/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone has a molecular weight of 444.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone is sourced from PubChem (CID 51056310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).