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

C10H11NO7 — CID 59448732

IUPAC2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCCO[N+](=O)[O-])cc1O
InChIInChI=1S/C10H11NO7/c12-9-6-7(2-3-8(9)10(13)14)17-4-1-5-18-11(15)16/h2-3,6,12H,1,4-5H2,(H,13,14)
InChIKeyIWMBVYOQKQIBBQ-UHFFFAOYSA-N
MW257.20 g/mol
LogP1.07
Rot. Bonds7

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

2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid (PubChem CID 59448732) has the molecular formula C10H11NO7 and a molecular weight of 257.20 g/mol. Its IUPAC name is 2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid
PubChem CID59448732
Molecular FormulaC10H11NO7
Molecular Weight257.20 g/mol
Exact Mass257.05
IUPAC Name2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCCO[N+](=O)[O-])cc1O
InChIInChI=1S/C10H11NO7/c12-9-6-7(2-3-8(9)10(13)14)17-4-1-5-18-11(15)16/h2-3,6,12H,1,4-5H2,(H,13,14)
InChIKeyIWMBVYOQKQIBBQ-UHFFFAOYSA-N
XLogP1.07
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
2-hydroxy-4-[2-(4-hydroxy-2-methylphenoxy)ethoxy]benzoic acid
CID 67375658

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid?
The IUPAC name of 2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid (CID 59448732) is 2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid?
The canonical SMILES for 2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid is O=C(O)c1ccc(OCCCO[N+](=O)[O-])cc1O.
What is the InChIKey of 2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid?
The InChIKey is IWMBVYOQKQIBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO7/c12-9-6-7(2-3-8(9)10(13)14)17-4-1-5-18-11(15)16/h2-3,6,12H,1,4-5H2,(H,13,14).
What are the key properties of 2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid?
2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid has a molecular weight of 257.20 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid is sourced from PubChem (CID 59448732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).