[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol

C10H12N2O7 — CID 139644749

IUPAC[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
SMILESCOc1cc(CO)c([N+](=O)[O-])cc1OCC[N+](=O)[O-]
InChIInChI=1S/C10H12N2O7/c1-18-9-4-7(6-13)8(12(16)17)5-10(9)19-3-2-11(14)15/h4-5,13H,2-3,6H2,1H3
InChIKeyPODXEULTQLGFGW-UHFFFAOYSA-N
MW272.21 g/mol
LogP0.75
Rot. Bonds7

About [5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol

[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol (PubChem CID 139644749) has the molecular formula C10H12N2O7 and a molecular weight of 272.21 g/mol. Its IUPAC name is [5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol.

Molecular Properties

Compound Name[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
PubChem CID139644749
Molecular FormulaC10H12N2O7
Molecular Weight272.21 g/mol
Exact Mass272.06
IUPAC Name[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
SMILESCOc1cc(CO)c([N+](=O)[O-])cc1OCC[N+](=O)[O-]
InChIInChI=1S/C10H12N2O7/c1-18-9-4-7(6-13)8(12(16)17)5-10(9)19-3-2-11(14)15/h4-5,13H,2-3,6H2,1H3
InChIKeyPODXEULTQLGFGW-UHFFFAOYSA-N
XLogP0.75
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
(4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol
CID 107007463
[4-(2-imidazol-1-ylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43311703
(5-methoxy-2-nitro-4-prop-1-enoxyphenyl)methanol
CID 162372482
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
[5-methoxy-4-[(1-methylimidazol-2-yl)methoxy]-2-nitrophenyl]methanol
CID 43311683
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
[5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-nitrophenyl]methanol
CID 43311708
2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile
CID 65496510

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol?
The IUPAC name of [5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol (CID 139644749) is [5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol.
What is the SMILES notation for [5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol?
The canonical SMILES for [5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol is COc1cc(CO)c([N+](=O)[O-])cc1OCC[N+](=O)[O-].
What is the InChIKey of [5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol?
The InChIKey is PODXEULTQLGFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7/c1-18-9-4-7(6-13)8(12(16)17)5-10(9)19-3-2-11(14)15/h4-5,13H,2-3,6H2,1H3.
What are the key properties of [5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol?
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol has a molecular weight of 272.21 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol is sourced from PubChem (CID 139644749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).