1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide

C20H14N4O8 — CID 11453419

IUPAC1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C20H14N4O8/c25-17-9-13(23(29)30)5-7-15(17)21-19(27)11-1-2-12(4-3-11)20(28)22-16-8-6-14(24(31)32)10-18(16)26/h1-10,25-26H,(H,21,27)(H,22,28)
InChIKeyLBKLWDAGXTUTST-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.42
Rot. Bonds6

About 1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide

1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide (PubChem CID 11453419) has the molecular formula C20H14N4O8 and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide
PubChem CID11453419
Molecular FormulaC20H14N4O8
Molecular Weight438.35 g/mol
Exact Mass438.08
IUPAC Name1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C20H14N4O8/c25-17-9-13(23(29)30)5-7-15(17)21-19(27)11-1-2-12(4-3-11)20(28)22-16-8-6-14(24(31)32)10-18(16)26/h1-10,25-26H,(H,21,27)(H,22,28)
InChIKeyLBKLWDAGXTUTST-UHFFFAOYSA-N
XLogP3.42
TPSA184.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide (CID 11453419) is 1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1.
What is the InChIKey of 1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide?
The InChIKey is LBKLWDAGXTUTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O8/c25-17-9-13(23(29)30)5-7-15(17)21-19(27)11-1-2-12(4-3-11)20(28)22-16-8-6-14(24(31)32)10-18(16)26/h1-10,25-26H,(H,21,27)(H,22,28).
What are the key properties of 1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide?
1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide has a molecular weight of 438.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(2-hydroxy-4-nitrophenyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 11453419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).