acetic acid;bis(2,4-dinitrophenol)

C14H12N4O12 — CID 88801874

IUPACacetic acid;bis(2,4-dinitrophenol)
SMILESCC(=O)O.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/2C6H4N2O5.C2H4O2/c2*9-6-2-1-4(7(10)11)3-5(6)8(12)13;1-2(3)4/h2*1-3,9H;1H3,(H,3,4)
InChIKeyJDVDOAVYODBTFG-UHFFFAOYSA-N
MW428.27 g/mol
LogP2.51
Rot. Bonds4

About acetic acid;bis(2,4-dinitrophenol)

acetic acid;bis(2,4-dinitrophenol) (PubChem CID 88801874) has the molecular formula C14H12N4O12 and a molecular weight of 428.27 g/mol. Its IUPAC name is acetic acid;bis(2,4-dinitrophenol).

Molecular Properties

Compound Nameacetic acid;bis(2,4-dinitrophenol)
PubChem CID88801874
Molecular FormulaC14H12N4O12
Molecular Weight428.27 g/mol
Exact Mass428.05
IUPAC Nameacetic acid;bis(2,4-dinitrophenol)
SMILESCC(=O)O.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/2C6H4N2O5.C2H4O2/c2*9-6-2-1-4(7(10)11)3-5(6)8(12)13;1-2(3)4/h2*1-3,9H;1H3,(H,3,4)
InChIKeyJDVDOAVYODBTFG-UHFFFAOYSA-N
XLogP2.51
TPSA250.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.27
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
azane;2,4-dinitrophenol;hydrate
CID 174664401
butanoic acid;2,4-dinitrophenol
CID 175085952
2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
CID 139124088
2,4-dinitrophenol;4-methoxy-1-oxidopyridin-1-ium
CID 139064927
2,4-dinitrophenol;2H-tetrazole
CID 154637642
ethane;2-nitro-4-phenylphenol
CID 142062484
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-nitro-4-phenylphenol
CID 13447
bis[[(2-hydroxy-5-nitrophenyl)-oxoazaniumyl]oxy]lead
CID 137178721
2-(2,4-dinitrophenyl)iminopropanoic acid
CID 71372052
1-(2-hydroxy-5-nitrophenyl)ethanethione
CID 136728864

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(2,4-dinitrophenol)?
The IUPAC name of acetic acid;bis(2,4-dinitrophenol) (CID 88801874) is acetic acid;bis(2,4-dinitrophenol).
What is the SMILES notation for acetic acid;bis(2,4-dinitrophenol)?
The canonical SMILES for acetic acid;bis(2,4-dinitrophenol) is CC(=O)O.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of acetic acid;bis(2,4-dinitrophenol)?
The InChIKey is JDVDOAVYODBTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4N2O5.C2H4O2/c2*9-6-2-1-4(7(10)11)3-5(6)8(12)13;1-2(3)4/h2*1-3,9H;1H3,(H,3,4).
What are the key properties of acetic acid;bis(2,4-dinitrophenol)?
acetic acid;bis(2,4-dinitrophenol) has a molecular weight of 428.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(2,4-dinitrophenol) is sourced from PubChem (CID 88801874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).