4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid

C14H8N2O8 — CID 18966829

IUPAC4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O8/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H,(H,17,18)(H,19,20)
InChIKeyBJGAUOBYBUEMAP-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.57
Rot. Bonds5

About 4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid

4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid (PubChem CID 18966829) has the molecular formula C14H8N2O8 and a molecular weight of 332.22 g/mol. Its IUPAC name is 4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
PubChem CID18966829
Molecular FormulaC14H8N2O8
Molecular Weight332.22 g/mol
Exact Mass332.03
IUPAC Name4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O8/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H,(H,17,18)(H,19,20)
InChIKeyBJGAUOBYBUEMAP-UHFFFAOYSA-N
XLogP2.57
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
4-carboxy-3-nitrophenolate
CID 54708016
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
4-(2-formylphenyl)-2-nitrobenzoic acid
CID 53225128
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
CID 53229016

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid?
The IUPAC name of 4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid (CID 18966829) is 4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid?
The InChIKey is BJGAUOBYBUEMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O8/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid?
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid has a molecular weight of 332.22 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid is sourced from PubChem (CID 18966829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).