boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium

C7H17B4N3O15 — CID 173223766

IUPACboric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium
SMILESCOc1cc([N+](=O)[O-])ccc1[N+]#N.OB(O)O.OB(O)O.OB(O)O.[O-]B(O)O
InChIInChI=1S/C7H6N3O3.3BH3O3.BH2O3/c1-13-7-4-5(10(11)12)2-3-6(7)9-8;4*2-1(3)4/h2-4H,1H3;3*2-4H;2-3H/q+1;;;;-1
InChIKeyXDJLKHRJLMOMMZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP-6.75
Rot. Bonds2

About boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium

boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium (PubChem CID 173223766) has the molecular formula C7H17B4N3O15 and a molecular weight of 426.47 g/mol. Its IUPAC name is boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium.

Molecular Properties

Compound Nameboric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium
PubChem CID173223766
Molecular FormulaC7H17B4N3O15
Molecular Weight426.47 g/mol
Exact Mass427.10
IUPAC Nameboric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium
SMILESCOc1cc([N+](=O)[O-])ccc1[N+]#N.OB(O)O.OB(O)O.OB(O)O.[O-]B(O)O
InChIInChI=1S/C7H6N3O3.3BH3O3.BH2O3/c1-13-7-4-5(10(11)12)2-3-6(7)9-8;4*2-1(3)4/h2-4H,1H3;3*2-4H;2-3H/q+1;;;;-1
InChIKeyXDJLKHRJLMOMMZ-UHFFFAOYSA-N
XLogP-6.75
TPSA326.11 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500426.47
LogP ≤ 5-6.75
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

ethane;2-methoxy-4-nitrophenol
CID 91188946
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-iodo-4-nitrobenzenediazonium
CID 134895733
2-methoxy-4-nitrobenzenethiol
CID 22148741
2-methoxy-4-nitrobenzoate
CID 6995516
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301

Frequently Asked Questions

What is the IUPAC name of boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium?
The IUPAC name of boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium (CID 173223766) is boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium.
What is the SMILES notation for boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium?
The canonical SMILES for boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium is COc1cc([N+](=O)[O-])ccc1[N+]#N.OB(O)O.OB(O)O.OB(O)O.[O-]B(O)O.
What is the InChIKey of boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium?
The InChIKey is XDJLKHRJLMOMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N3O3.3BH3O3.BH2O3/c1-13-7-4-5(10(11)12)2-3-6(7)9-8;4*2-1(3)4/h2-4H,1H3;3*2-4H;2-3H/q+1;;;;-1.
What are the key properties of boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium?
boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium has a molecular weight of 426.47 g/mol, XLogP of -6.75, 2 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium is sourced from PubChem (CID 173223766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).