4-hydroxy-3-(2-nitroethyl)benzoic acid

C9H9NO5 — CID 174575556

IUPAC4-hydroxy-3-(2-nitroethyl)benzoic acid
SMILESO=C(O)c1ccc(O)c(CC[N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5/c11-8-2-1-7(9(12)13)5-6(8)3-4-10(14)15/h1-2,5,11H,3-4H2,(H,12,13)
InChIKeyOVWGYBKSNKFKCX-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.91
Rot. Bonds4

About 4-hydroxy-3-(2-nitroethyl)benzoic acid

4-hydroxy-3-(2-nitroethyl)benzoic acid (PubChem CID 174575556) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 4-hydroxy-3-(2-nitroethyl)benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(2-nitroethyl)benzoic acid
PubChem CID174575556
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name4-hydroxy-3-(2-nitroethyl)benzoic acid
SMILESO=C(O)c1ccc(O)c(CC[N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5/c11-8-2-1-7(9(12)13)5-6(8)3-4-10(14)15/h1-2,5,11H,3-4H2,(H,12,13)
InChIKeyOVWGYBKSNKFKCX-UHFFFAOYSA-N
XLogP0.91
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.91
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

4-amino-3-(2-nitroethyl)benzoic acid
CID 67243487
3-(2-nitroethyl)benzoic acid
CID 55250732
6-chloro-5-(2-nitroethyl)pyridine-3-carboxylic acid
CID 174607588
4-hydroxy-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174573834
3-[3-(2-carboxyethyl)-4-hydroxybenzoyl]benzoic acid
CID 14739656
3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid
CID 171527942
3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid
CID 102164830
4-hydroxy-3-prop-2-enylbenzoic acid;zinc
CID 67875987
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
4-iodo-2-(4-nitrobutyl)phenol
CID 125493331
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid
CID 70139370

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-nitroethyl)benzoic acid?
The IUPAC name of 4-hydroxy-3-(2-nitroethyl)benzoic acid (CID 174575556) is 4-hydroxy-3-(2-nitroethyl)benzoic acid.
What is the SMILES notation for 4-hydroxy-3-(2-nitroethyl)benzoic acid?
The canonical SMILES for 4-hydroxy-3-(2-nitroethyl)benzoic acid is O=C(O)c1ccc(O)c(CC[N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-3-(2-nitroethyl)benzoic acid?
The InChIKey is OVWGYBKSNKFKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c11-8-2-1-7(9(12)13)5-6(8)3-4-10(14)15/h1-2,5,11H,3-4H2,(H,12,13).
What are the key properties of 4-hydroxy-3-(2-nitroethyl)benzoic acid?
4-hydroxy-3-(2-nitroethyl)benzoic acid has a molecular weight of 211.17 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-nitroethyl)benzoic acid is sourced from PubChem (CID 174575556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).