2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid

C14H8N4O14 — CID 90833544

IUPAC2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid
SMILESO=C(O)C(c1c([N+](=O)[O-])cc(O)c(O)c1[N+](=O)[O-])c1c([N+](=O)[O-])cc(O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C14H8N4O14/c19-5-1-3(15(25)26)7(10(12(5)21)17(29)30)9(14(23)24)8-4(16(27)28)2-6(20)13(22)11(8)18(31)32/h1-2,9,19-22H,(H,23,24)
InChIKeyDZBJFERFJQOCID-UHFFFAOYSA-N
MW456.23 g/mol
LogP1.36
Rot. Bonds7

About 2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid

2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid (PubChem CID 90833544) has the molecular formula C14H8N4O14 and a molecular weight of 456.23 g/mol. Its IUPAC name is 2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid.

Molecular Properties

Compound Name2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid
PubChem CID90833544
Molecular FormulaC14H8N4O14
Molecular Weight456.23 g/mol
Exact Mass456.00
IUPAC Name2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid
SMILESO=C(O)C(c1c([N+](=O)[O-])cc(O)c(O)c1[N+](=O)[O-])c1c([N+](=O)[O-])cc(O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C14H8N4O14/c19-5-1-3(15(25)26)7(10(12(5)21)17(29)30)9(14(23)24)8-4(16(27)28)2-6(20)13(22)11(8)18(31)32/h1-2,9,19-22H,(H,23,24)
InChIKeyDZBJFERFJQOCID-UHFFFAOYSA-N
XLogP1.36
TPSA290.78 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.23
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

4,5-dinitrobenzene-1,2,3-triol
CID 19107665
CID 158436799
CID 158436799
CID 159716735
CID 159716735
CID 175833655
CID 175833655
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone
CID 88507733
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
4-nitronaphthalene-1,2-diol
CID 54339442
2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid
CID 118821996
3,4,5-trinitro-2-phenylphenol
CID 87364984

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid?
The IUPAC name of 2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid (CID 90833544) is 2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid.
What is the SMILES notation for 2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid?
The canonical SMILES for 2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid is O=C(O)C(c1c([N+](=O)[O-])cc(O)c(O)c1[N+](=O)[O-])c1c([N+](=O)[O-])cc(O)c(O)c1[N+](=O)[O-].
What is the InChIKey of 2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid?
The InChIKey is DZBJFERFJQOCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O14/c19-5-1-3(15(25)26)7(10(12(5)21)17(29)30)9(14(23)24)8-4(16(27)28)2-6(20)13(22)11(8)18(31)32/h1-2,9,19-22H,(H,23,24).
What are the key properties of 2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid?
2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid has a molecular weight of 456.23 g/mol, XLogP of 1.36, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid is sourced from PubChem (CID 90833544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).