1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide

C20H14N4O8 — CID 3823676

IUPAC1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C20H14N4O8/c25-17-6-4-13(23(29)30)9-15(17)21-19(27)11-2-1-3-12(8-11)20(28)22-16-10-14(24(31)32)5-7-18(16)26/h1-10,25-26H,(H,21,27)(H,22,28)
InChIKeyBFJXGNDCJKJBPA-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.42
Rot. Bonds6

About 1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide

1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide (PubChem CID 3823676) has the molecular formula C20H14N4O8 and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide
PubChem CID3823676
Molecular FormulaC20H14N4O8
Molecular Weight438.35 g/mol
Exact Mass438.08
IUPAC Name1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIInChI=1S/C20H14N4O8/c25-17-6-4-13(23(29)30)9-15(17)21-19(27)11-2-1-3-12(8-11)20(28)22-16-10-14(24(31)32)5-7-18(16)26/h1-10,25-26H,(H,21,27)(H,22,28)
InChIKeyBFJXGNDCJKJBPA-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'}

Analyze 1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 3090023
CID 3090023
CID 3090473
CID 3090473
CID 4999938
CID 4999938
CID 5136620
CID 5136620
CID 4471448
CID 4471448
CID 24285063
CID 24285063
CID 3630086
CID 3630086
CID 3815236
CID 3815236
CID 3873194
CID 3873194
CID 4258312
CID 4258312
CID 11453419
CID 11453419
CID 11849509
CID 11849509

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide (CID 3823676) is 1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1.
What is the InChIKey of 1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide?
The InChIKey is BFJXGNDCJKJBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O8/c25-17-6-4-13(23(29)30)9-15(17)21-19(27)11-2-1-3-12(8-11)20(28)22-16-10-14(24(31)32)5-7-18(16)26/h1-10,25-26H,(H,21,27)(H,22,28).
What are the key properties of 1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-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,3-N-bis(2-hydroxy-5-nitrophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 3823676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).