[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol

C8H8N2O6 — CID 3316930

IUPAC[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(CO)cc1CO
InChIInChI=1S/C8H8N2O6/c11-3-5-1-6(4-12)8(10(15)16)2-7(5)9(13)14/h1-2,11-12H,3-4H2
InChIKeyWMIDDVGHYRKJJZ-UHFFFAOYSA-N
MW228.16 g/mol
LogP0.49
Rot. Bonds4

About [5-(hydroxymethyl)-2,4-dinitrophenyl]methanol

[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol (PubChem CID 3316930) has the molecular formula C8H8N2O6 and a molecular weight of 228.16 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2,4-dinitrophenyl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
PubChem CID3316930
Molecular FormulaC8H8N2O6
Molecular Weight228.16 g/mol
Exact Mass228.04
IUPAC Name[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(CO)cc1CO
InChIInChI=1S/C8H8N2O6/c11-3-5-1-6(4-12)8(10(15)16)2-7(5)9(13)14/h1-2,11-12H,3-4H2
InChIKeyWMIDDVGHYRKJJZ-UHFFFAOYSA-N
XLogP0.49
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2,4,5-trinitrophenyl)methanol
CID 53422846
(3-nitronaphthalen-2-yl)methanol
CID 4076989
(2-nitrophenyl)methanol
CID 11923
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
(4-bromo-5-chloro-2-nitrophenyl)methanol
CID 131289970
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
(5-chloro-4-iodo-2-nitrophenyl)methanol
CID 171007120
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
methanol;(2-nitrophenyl)methanol
CID 70046885
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
(4-fluoro-2-nitro-5-phenoxyphenyl)methanol
CID 59778138

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2,4-dinitrophenyl]methanol?
The IUPAC name of [5-(hydroxymethyl)-2,4-dinitrophenyl]methanol (CID 3316930) is [5-(hydroxymethyl)-2,4-dinitrophenyl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-2,4-dinitrophenyl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-2,4-dinitrophenyl]methanol is O=[N+]([O-])c1cc([N+](=O)[O-])c(CO)cc1CO.
What is the InChIKey of [5-(hydroxymethyl)-2,4-dinitrophenyl]methanol?
The InChIKey is WMIDDVGHYRKJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O6/c11-3-5-1-6(4-12)8(10(15)16)2-7(5)9(13)14/h1-2,11-12H,3-4H2.
What are the key properties of [5-(hydroxymethyl)-2,4-dinitrophenyl]methanol?
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol has a molecular weight of 228.16 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2,4-dinitrophenyl]methanol is sourced from PubChem (CID 3316930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).