[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium

C13H15N2O10+ — CID 89361795

IUPAC[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium
SMILESO=C(CCCC(CO[N+](=O)[O-])O[N+](=O)O)Oc1ccccc1C(=O)O
InChIInChI=1S/C13H14N2O10/c16-12(24-11-6-2-1-5-10(11)13(17)18)7-3-4-9(25-15(21)22)8-23-14(19)20/h1-2,5-6,9H,3-4,7-8H2,(H-,17,18,21,22)/p+1
InChIKeyONZKWPXFLMXPJP-UHFFFAOYSA-O
MW359.27 g/mol
LogP1.14
Rot. Bonds11

About [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium

[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium (PubChem CID 89361795) has the molecular formula C13H15N2O10+ and a molecular weight of 359.27 g/mol. Its IUPAC name is [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium.

Molecular Properties

Compound Name[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium
PubChem CID89361795
Molecular FormulaC13H15N2O10+
Molecular Weight359.27 g/mol
Exact Mass359.07
IUPAC Name[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium
SMILESO=C(CCCC(CO[N+](=O)[O-])O[N+](=O)O)Oc1ccccc1C(=O)O
InChIInChI=1S/C13H14N2O10/c16-12(24-11-6-2-1-5-10(11)13(17)18)7-3-4-9(25-15(21)22)8-23-14(19)20/h1-2,5-6,9H,3-4,7-8H2,(H-,17,18,21,22)/p+1
InChIKeyONZKWPXFLMXPJP-UHFFFAOYSA-O
XLogP1.14
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium 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
2-(6-bromohexanoyloxy)benzoic acid
CID 91612936
furan-3-yl 5,6-dinitrooxyhexanoate
CID 142489486
2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
CID 16747516
2-pent-4-ynoyloxybenzoic acid
CID 102103657
[2-(2,3-dinitrooxypropylcarbamoyl)phenyl] 3-(prop-2-enyldisulfanyl)propanoate
CID 130416382
[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
CID 87508510
[2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate
CID 58083681
2-(4-propylnonanoyloxy)benzoic acid
CID 142701895
1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate
CID 141204995
2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
CID 54419547
2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid
CID 73320084

Frequently Asked Questions

What is the IUPAC name of [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium?
The IUPAC name of [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium (CID 89361795) is [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium.
What is the SMILES notation for [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium?
The canonical SMILES for [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium is O=C(CCCC(CO[N+](=O)[O-])O[N+](=O)O)Oc1ccccc1C(=O)O.
What is the InChIKey of [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium?
The InChIKey is ONZKWPXFLMXPJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O10/c16-12(24-11-6-2-1-5-10(11)13(17)18)7-3-4-9(25-15(21)22)8-23-14(19)20/h1-2,5-6,9H,3-4,7-8H2,(H-,17,18,21,22)/p+1.
What are the key properties of [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium?
[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium has a molecular weight of 359.27 g/mol, XLogP of 1.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium is sourced from PubChem (CID 89361795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).