3-(4-methoxyphenyl)-5-nitrobenzoic acid

C14H11NO5 — CID 53225450

IUPAC3-(4-methoxyphenyl)-5-nitrobenzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H11NO5/c1-20-13-4-2-9(3-5-13)10-6-11(14(16)17)8-12(7-10)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyUUHJNOODRFAGRJ-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.97
Rot. Bonds4

About 3-(4-methoxyphenyl)-5-nitrobenzoic acid

3-(4-methoxyphenyl)-5-nitrobenzoic acid (PubChem CID 53225450) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-nitrobenzoic acid
PubChem CID53225450
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name3-(4-methoxyphenyl)-5-nitrobenzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H11NO5/c1-20-13-4-2-9(3-5-13)10-6-11(14(16)17)8-12(7-10)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyUUHJNOODRFAGRJ-UHFFFAOYSA-N
XLogP2.97
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid
CID 115512523
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
3-nitro-5-(4-propylphenyl)benzoic acid
CID 115512454
3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid
CID 178084104
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
3-(4-carboxylatophenyl)-5-nitrobenzoate
CID 86307666
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(4-methoxyphenyl)-5-nitrobenzoic acid (CID 53225450) is 3-(4-methoxyphenyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-5-nitrobenzoic acid is COc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-nitrobenzoic acid?
The InChIKey is UUHJNOODRFAGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c1-20-13-4-2-9(3-5-13)10-6-11(14(16)17)8-12(7-10)15(18)19/h2-8H,1H3,(H,16,17).
What are the key properties of 3-(4-methoxyphenyl)-5-nitrobenzoic acid?
3-(4-methoxyphenyl)-5-nitrobenzoic acid has a molecular weight of 273.24 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-nitrobenzoic acid is sourced from PubChem (CID 53225450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).