2-hydroxy-5-nitroterephthalic acid

C8H5NO7 — CID 67513076

IUPAC2-hydroxy-5-nitroterephthalic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(C(=O)O)cc1O
InChIInChI=1S/C8H5NO7/c10-6-2-3(7(11)12)5(9(15)16)1-4(6)8(13)14/h1-2,10H,(H,11,12)(H,13,14)
InChIKeyBNMGVPASOWQGIK-UHFFFAOYSA-N
MW227.13 g/mol
LogP0.70
Rot. Bonds3

About 2-hydroxy-5-nitroterephthalic acid

2-hydroxy-5-nitroterephthalic acid (PubChem CID 67513076) has the molecular formula C8H5NO7 and a molecular weight of 227.13 g/mol. Its IUPAC name is 2-hydroxy-5-nitroterephthalic acid.

Molecular Properties

Compound Name2-hydroxy-5-nitroterephthalic acid
PubChem CID67513076
Molecular FormulaC8H5NO7
Molecular Weight227.13 g/mol
Exact Mass227.01
IUPAC Name2-hydroxy-5-nitroterephthalic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(C(=O)O)cc1O
InChIInChI=1S/C8H5NO7/c10-6-2-3(7(11)12)5(9(15)16)1-4(6)8(13)14/h1-2,10H,(H,11,12)(H,13,14)
InChIKeyBNMGVPASOWQGIK-UHFFFAOYSA-N
XLogP0.70
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxy-5-nitroterephthalic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-nitroterephthalic acid?
The IUPAC name of 2-hydroxy-5-nitroterephthalic acid (CID 67513076) is 2-hydroxy-5-nitroterephthalic acid.
What is the SMILES notation for 2-hydroxy-5-nitroterephthalic acid?
The canonical SMILES for 2-hydroxy-5-nitroterephthalic acid is O=C(O)c1cc([N+](=O)[O-])c(C(=O)O)cc1O.
What is the InChIKey of 2-hydroxy-5-nitroterephthalic acid?
The InChIKey is BNMGVPASOWQGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO7/c10-6-2-3(7(11)12)5(9(15)16)1-4(6)8(13)14/h1-2,10H,(H,11,12)(H,13,14).
What are the key properties of 2-hydroxy-5-nitroterephthalic acid?
2-hydroxy-5-nitroterephthalic acid has a molecular weight of 227.13 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-nitroterephthalic acid is sourced from PubChem (CID 67513076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).