4-methoxy-3-nitrophthalic acid

C9H7NO7 — CID 22663212

IUPAC4-methoxy-3-nitrophthalic acid
SMILESCOc1ccc(C(=O)O)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H7NO7/c1-17-5-3-2-4(8(11)12)6(9(13)14)7(5)10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyHLZMLAKVUFHRJQ-UHFFFAOYSA-N
MW241.15 g/mol
LogP1.00
Rot. Bonds4

About 4-methoxy-3-nitrophthalic acid

4-methoxy-3-nitrophthalic acid (PubChem CID 22663212) has the molecular formula C9H7NO7 and a molecular weight of 241.15 g/mol. Its IUPAC name is 4-methoxy-3-nitrophthalic acid.

Molecular Properties

Compound Name4-methoxy-3-nitrophthalic acid
PubChem CID22663212
Molecular FormulaC9H7NO7
Molecular Weight241.15 g/mol
Exact Mass241.02
IUPAC Name4-methoxy-3-nitrophthalic acid
SMILESCOc1ccc(C(=O)O)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H7NO7/c1-17-5-3-2-4(8(11)12)6(9(13)14)7(5)10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyHLZMLAKVUFHRJQ-UHFFFAOYSA-N
XLogP1.00
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 51.00
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-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid
CID 68739420
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967
3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid
CID 88684809
6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
CID 50883102
3-methoxy-2-nitro-6-(2-oxopentan-3-yloxymethyl)benzoic acid
CID 174985908
4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
CID 173206681

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitrophthalic acid?
The IUPAC name of 4-methoxy-3-nitrophthalic acid (CID 22663212) is 4-methoxy-3-nitrophthalic acid.
What is the SMILES notation for 4-methoxy-3-nitrophthalic acid?
The canonical SMILES for 4-methoxy-3-nitrophthalic acid is COc1ccc(C(=O)O)c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitrophthalic acid?
The InChIKey is HLZMLAKVUFHRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO7/c1-17-5-3-2-4(8(11)12)6(9(13)14)7(5)10(15)16/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-methoxy-3-nitrophthalic acid?
4-methoxy-3-nitrophthalic acid has a molecular weight of 241.15 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitrophthalic acid is sourced from PubChem (CID 22663212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).