1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea

C20H20N8O8 — CID 122394482

IUPAC1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea
SMILESO=C(NCC1NC(=O)C(CNC(=O)Nc2cccc([N+](=O)[O-])c2)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N8O8/c29-17-15(9-21-19(31)23-11-3-1-5-13(7-11)27(33)34)25-18(30)16(26-17)10-22-20(32)24-12-4-2-6-14(8-12)28(35)36/h1-8,15-16H,9-10H2,(H,25,30)(H,26,29)(H2,21,23,31)(H2,22,24,32)
InChIKeyWLUXGVQBEAGDBE-UHFFFAOYSA-N
MW500.43 g/mol
LogP0.43
Rot. Bonds8

About 1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea

1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea (PubChem CID 122394482) has the molecular formula C20H20N8O8 and a molecular weight of 500.43 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea
PubChem CID122394482
Molecular FormulaC20H20N8O8
Molecular Weight500.43 g/mol
Exact Mass500.14
IUPAC Name1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea
SMILESO=C(NCC1NC(=O)C(CNC(=O)Nc2cccc([N+](=O)[O-])c2)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N8O8/c29-17-15(9-21-19(31)23-11-3-1-5-13(7-11)27(33)34)25-18(30)16(26-17)10-22-20(32)24-12-4-2-6-14(8-12)28(35)36/h1-8,15-16H,9-10H2,(H,25,30)(H,26,29)(H2,21,23,31)(H2,22,24,32)
InChIKeyWLUXGVQBEAGDBE-UHFFFAOYSA-N
XLogP0.43
TPSA226.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 50.43
H-Bond Donors ≤ 56
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea (CID 122394482) is 1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea is O=C(NCC1NC(=O)C(CNC(=O)Nc2cccc([N+](=O)[O-])c2)NC1=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea?
The InChIKey is WLUXGVQBEAGDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O8/c29-17-15(9-21-19(31)23-11-3-1-5-13(7-11)27(33)34)25-18(30)16(26-17)10-22-20(32)24-12-4-2-6-14(8-12)28(35)36/h1-8,15-16H,9-10H2,(H,25,30)(H,26,29)(H2,21,23,31)(H2,22,24,32).
What are the key properties of 1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea?
1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea has a molecular weight of 500.43 g/mol, XLogP of 0.43, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea is sourced from PubChem (CID 122394482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).