3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate

C12H14N2O10 — CID 59407319

IUPAC3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1O
InChIInChI=1S/C12H14N2O10/c1-21-11-6-8(2-3-10(11)15)12(16)22-5-4-9(24-14(19)20)7-23-13(17)18/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyFKNOMVGFGSWVGM-UHFFFAOYSA-N
MW346.25 g/mol
LogP0.73
Rot. Bonds10

About 3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate

3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate (PubChem CID 59407319) has the molecular formula C12H14N2O10 and a molecular weight of 346.25 g/mol. Its IUPAC name is 3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate
PubChem CID59407319
Molecular FormulaC12H14N2O10
Molecular Weight346.25 g/mol
Exact Mass346.06
IUPAC Name3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1O
InChIInChI=1S/C12H14N2O10/c1-21-11-6-8(2-3-10(11)15)12(16)22-5-4-9(24-14(19)20)7-23-13(17)18/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyFKNOMVGFGSWVGM-UHFFFAOYSA-N
XLogP0.73
TPSA160.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate
CID 59407350
[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate
CID 59407356
4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate
CID 88883544
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890
(3,3-dimethyl-5,6-dinitrooxyhexyl) 4-nitrobenzoate
CID 58209454
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate
CID 143078484

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of 3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate (CID 59407319) is 3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for 3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OCCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1O.
What is the InChIKey of 3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is FKNOMVGFGSWVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O10/c1-21-11-6-8(2-3-10(11)15)12(16)22-5-4-9(24-14(19)20)7-23-13(17)18/h2-3,6,9,15H,4-5,7H2,1H3.
What are the key properties of 3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate?
3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 346.25 g/mol, XLogP of 0.73, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 59407319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).