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

C13H9NO5 — CID 53225002

IUPAC3-(4-hydroxyphenyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(-c2ccc(O)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO5/c15-12-3-1-8(2-4-12)9-5-10(13(16)17)7-11(6-9)14(18)19/h1-7,15H,(H,16,17)
InChIKeyDMMNLEJWTAHMMY-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.67
Rot. Bonds3

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

3-(4-hydroxyphenyl)-5-nitrobenzoic acid (PubChem CID 53225002) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-5-nitrobenzoic acid
PubChem CID53225002
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name3-(4-hydroxyphenyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(-c2ccc(O)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO5/c15-12-3-1-8(2-4-12)9-5-10(13(16)17)7-11(6-9)14(18)19/h1-7,15H,(H,16,17)
InChIKeyDMMNLEJWTAHMMY-UHFFFAOYSA-N
XLogP2.67
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.67
H-Bond Donors ≤ 52
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-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
3-nitro-5-(4-propylphenyl)benzoic acid
CID 115512454
3-(4-carboxylatophenyl)-5-nitrobenzoate
CID 86307666
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-(4-chloro-3-methoxyphenyl)-5-nitrobenzoic acid
CID 115512523
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
3-nitro-5-[4-(phenoxycarbonylamino)phenyl]benzoic acid
CID 178084104
3-(2-chlorophenyl)-5-nitrobenzoic acid
CID 53225811
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
[3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone
CID 12070506

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-5-nitrobenzoic acid (CID 53225002) is 3-(4-hydroxyphenyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-5-nitrobenzoic acid is O=C(O)c1cc(-c2ccc(O)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-hydroxyphenyl)-5-nitrobenzoic acid?
The InChIKey is DMMNLEJWTAHMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c15-12-3-1-8(2-4-12)9-5-10(13(16)17)7-11(6-9)14(18)19/h1-7,15H,(H,16,17).
What are the key properties of 3-(4-hydroxyphenyl)-5-nitrobenzoic acid?
3-(4-hydroxyphenyl)-5-nitrobenzoic acid has a molecular weight of 259.22 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-5-nitrobenzoic acid is sourced from PubChem (CID 53225002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).