2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid

C14H11NO5 — CID 53225331

IUPAC2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1-c1ccccc1CO
InChIInChI=1S/C14H11NO5/c16-8-9-3-1-2-4-11(9)13-7-10(15(19)20)5-6-12(13)14(17)18/h1-7,16H,8H2,(H,17,18)
InChIKeyYHLVUUBFLJBUEG-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.45
Rot. Bonds4

About 2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid

2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid (PubChem CID 53225331) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid
PubChem CID53225331
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1-c1ccccc1CO
InChIInChI=1S/C14H11NO5/c16-8-9-3-1-2-4-11(9)13-7-10(15(19)20)5-6-12(13)14(17)18/h1-7,16H,8H2,(H,17,18)
InChIKeyYHLVUUBFLJBUEG-UHFFFAOYSA-N
XLogP2.45
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.45
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

2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid
CID 70189647
4-fluoro-2-[2-(hydroxymethyl)phenyl]benzoic acid
CID 53225310
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
CID 53225236
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(3-hydroxyprop-1-ynyl)-4-nitrobenzoic acid
CID 169485707
2-cyano-4-nitrobenzoic acid
CID 14468708
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid (CID 53225331) is 2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1-c1ccccc1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid?
The InChIKey is YHLVUUBFLJBUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c16-8-9-3-1-2-4-11(9)13-7-10(15(19)20)5-6-12(13)14(17)18/h1-7,16H,8H2,(H,17,18).
What are the key properties of 2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid?
2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid has a molecular weight of 273.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid is sourced from PubChem (CID 53225331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).