4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide

C21H16N4O7 — CID 71456695

IUPAC4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O7/c1-32-19-11-2-13(20(26)22-14-3-7-16(8-4-14)24(28)29)12-18(19)21(27)23-15-5-9-17(10-6-15)25(30)31/h2-12H,1H3,(H,22,26)(H,23,27)
InChIKeyLGDOFYXYYXPILM-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.02
Rot. Bonds7

About 4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide

4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide (PubChem CID 71456695) has the molecular formula C21H16N4O7 and a molecular weight of 436.38 g/mol. Its IUPAC name is 4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide
PubChem CID71456695
Molecular FormulaC21H16N4O7
Molecular Weight436.38 g/mol
Exact Mass436.10
IUPAC Name4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O7/c1-32-19-11-2-13(20(26)22-14-3-7-16(8-4-14)24(28)29)12-18(19)21(27)23-15-5-9-17(10-6-15)25(30)31/h2-12H,1H3,(H,22,26)(H,23,27)
InChIKeyLGDOFYXYYXPILM-UHFFFAOYSA-N
XLogP4.02
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide (CID 71456695) is 4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide is COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide?
The InChIKey is LGDOFYXYYXPILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O7/c1-32-19-11-2-13(20(26)22-14-3-7-16(8-4-14)24(28)29)12-18(19)21(27)23-15-5-9-17(10-6-15)25(30)31/h2-12H,1H3,(H,22,26)(H,23,27).
What are the key properties of 4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide?
4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide has a molecular weight of 436.38 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N,3-N-bis(4-nitrophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 71456695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).