2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid

C16H13NO7 — CID 16747516

IUPAC2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
SMILESO=C(Cc1ccc(CO[N+](=O)[O-])cc1)Oc1ccccc1C(=O)O
InChIInChI=1S/C16H13NO7/c18-15(24-14-4-2-1-3-13(14)16(19)20)9-11-5-7-12(8-6-11)10-23-17(21)22/h1-8H,9-10H2,(H,19,20)
InChIKeyPGZBNRQBJNIKBD-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.24
Rot. Bonds7

About 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid

2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid (PubChem CID 16747516) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
PubChem CID16747516
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
SMILESO=C(Cc1ccc(CO[N+](=O)[O-])cc1)Oc1ccccc1C(=O)O
InChIInChI=1S/C16H13NO7/c18-15(24-14-4-2-1-3-13(14)16(19)20)9-11-5-7-12(8-6-11)10-23-17(21)22/h1-8H,9-10H2,(H,19,20)
InChIKeyPGZBNRQBJNIKBD-UHFFFAOYSA-N
XLogP2.24
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium
CID 89361795
2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid
CID 123849287
2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
(2-hydroxyphenyl) 2-phenylacetate
CID 91699546
2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
CID 54419547
[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate
CID 142827773
2-pent-4-ynoyloxybenzoic acid
CID 102103657
2-(6-bromohexanoyloxy)benzoic acid
CID 91612936
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
benzyl nitrate;toluene
CID 175247849

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid?
The IUPAC name of 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid (CID 16747516) is 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid.
What is the SMILES notation for 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid?
The canonical SMILES for 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid is O=C(Cc1ccc(CO[N+](=O)[O-])cc1)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid?
The InChIKey is PGZBNRQBJNIKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c18-15(24-14-4-2-1-3-13(14)16(19)20)9-11-5-7-12(8-6-11)10-23-17(21)22/h1-8H,9-10H2,(H,19,20).
What are the key properties of 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid?
2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid has a molecular weight of 331.28 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid is sourced from PubChem (CID 16747516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).