4-(3-nitrophenoxy)phthalic acid

C14H9NO7 — CID 787771

IUPAC4-(3-nitrophenoxy)phthalic acid
SMILESO=C(O)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C14H9NO7/c16-13(17)11-5-4-10(7-12(11)14(18)19)22-9-3-1-2-8(6-9)15(20)21/h1-7H,(H,16,17)(H,18,19)
InChIKeyVUDXTDPDLUQWOZ-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.78
Rot. Bonds5

About 4-(3-nitrophenoxy)phthalic acid

4-(3-nitrophenoxy)phthalic acid (PubChem CID 787771) has the molecular formula C14H9NO7 and a molecular weight of 303.23 g/mol. Its IUPAC name is 4-(3-nitrophenoxy)phthalic acid.

Molecular Properties

Compound Name4-(3-nitrophenoxy)phthalic acid
PubChem CID787771
Molecular FormulaC14H9NO7
Molecular Weight303.23 g/mol
Exact Mass303.04
IUPAC Name4-(3-nitrophenoxy)phthalic acid
SMILESO=C(O)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C14H9NO7/c16-13(17)11-5-4-10(7-12(11)14(18)19)22-9-3-1-2-8(6-9)15(20)21/h1-7H,(H,16,17)(H,18,19)
InChIKeyVUDXTDPDLUQWOZ-UHFFFAOYSA-N
XLogP2.78
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.78
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-(4-Nitrophenoxy)benzoic acid
CID 767919
3-Nitrodibenzo[b,f]oxepine-1-carboxylic acid
CID 4912758
4-Methoxy-2-nitrobenzoic acid
CID 288657
4-(4-Nitrophenoxy)benzoic acid
CID 292066
4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid
CID 10859633
3-(2-Nitrophenoxy)benzoic acid
CID 691554
5-(4-Carboxy-2-nitrophenoxy)isophthalic acid
CID 3411477
4-[3-(4-Carboxyphenoxy)-5-nitrophenoxy]benzoic acid
CID 1102917
3,4-Dihydroxy-5-(3-Nitrophenoxy)benzoic Acid
CID 73659129
5-[(3-Nitrobenzyl)oxy]benzene-1,3-Dicarboxylic Acid
CID 73659130
Ethyl 4-[(4-nitrobenzyl)oxy]benzoate
CID 2725616
1,2-Benzenedicarboxylic acid, 4-(3-aminophenoxy)-
CID 773543

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenoxy)phthalic acid?
The IUPAC name of 4-(3-nitrophenoxy)phthalic acid (CID 787771) is 4-(3-nitrophenoxy)phthalic acid.
What is the SMILES notation for 4-(3-nitrophenoxy)phthalic acid?
The canonical SMILES for 4-(3-nitrophenoxy)phthalic acid is O=C(O)c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1C(=O)O.
What is the InChIKey of 4-(3-nitrophenoxy)phthalic acid?
The InChIKey is VUDXTDPDLUQWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO7/c16-13(17)11-5-4-10(7-12(11)14(18)19)22-9-3-1-2-8(6-9)15(20)21/h1-7H,(H,16,17)(H,18,19).
What are the key properties of 4-(3-nitrophenoxy)phthalic acid?
4-(3-nitrophenoxy)phthalic acid has a molecular weight of 303.23 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenoxy)phthalic acid is sourced from PubChem (CID 787771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).