5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid

C14H8N2O8Se2 — CID 51354468

IUPAC5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cc([Se][Se]c2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O8Se2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyNNCGDRIZFKORLU-UHFFFAOYSA-N
MW490.14 g/mol
LogP0.17
Rot. Bonds7

About 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid

5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid (PubChem CID 51354468) has the molecular formula C14H8N2O8Se2 and a molecular weight of 490.14 g/mol. Its IUPAC name is 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid
PubChem CID51354468
Molecular FormulaC14H8N2O8Se2
Molecular Weight490.14 g/mol
Exact Mass491.86
IUPAC Name5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cc([Se][Se]c2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O8Se2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyNNCGDRIZFKORLU-UHFFFAOYSA-N
XLogP0.17
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.14
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid 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 131882464
CID 131882464
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
3-carboxy-4-nitrobenzenediazonium
CID 87256955
CID 91046691
CID 91046691
benzene;2-nitrobenzoic acid
CID 19891435
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
5-(hydroxyiminomethyl)-2-nitrobenzoic acid
CID 172829648
5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid
CID 58018326
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
sodium;hydride;2-nitrobenzoic acid
CID 173210089

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid (CID 51354468) is 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid is O=C(O)c1cc([Se][Se]c2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid?
The InChIKey is NNCGDRIZFKORLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O8Se2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid?
5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid has a molecular weight of 490.14 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 51354468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).