4-[(4-nitrophenyl)methoxy]benzene-1,3-diol

C13H11NO5 — CID 139941851

IUPAC4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(COc2ccc(O)cc2O)cc1
InChIInChI=1S/C13H11NO5/c15-11-5-6-13(12(16)7-11)19-8-9-1-3-10(4-2-9)14(17)18/h1-7,15-16H,8H2
InChIKeyFHDHFNZWZBIELN-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.59
Rot. Bonds4

About 4-[(4-nitrophenyl)methoxy]benzene-1,3-diol

4-[(4-nitrophenyl)methoxy]benzene-1,3-diol (PubChem CID 139941851) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methoxy]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
PubChem CID139941851
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(COc2ccc(O)cc2O)cc1
InChIInChI=1S/C13H11NO5/c15-11-5-6-13(12(16)7-11)19-8-9-1-3-10(4-2-9)14(17)18/h1-7,15-16H,8H2
InChIKeyFHDHFNZWZBIELN-UHFFFAOYSA-N
XLogP2.59
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitrophenyl)methoxy]benzene-1,2-diol
CID 139940676
7-methoxy-8-[(4-nitrophenyl)methoxy]naphthalen-2-ol
CID 71568732
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
5-amino-2-[(4-nitrophenyl)methoxy]benzaldehyde
CID 89035759
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
[5-fluoro-2-[(4-nitrophenyl)methoxy]phenyl]methanamine
CID 107694802
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methoxy]benzene-1,3-diol?
The IUPAC name of 4-[(4-nitrophenyl)methoxy]benzene-1,3-diol (CID 139941851) is 4-[(4-nitrophenyl)methoxy]benzene-1,3-diol.
What is the SMILES notation for 4-[(4-nitrophenyl)methoxy]benzene-1,3-diol?
The canonical SMILES for 4-[(4-nitrophenyl)methoxy]benzene-1,3-diol is O=[N+]([O-])c1ccc(COc2ccc(O)cc2O)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methoxy]benzene-1,3-diol?
The InChIKey is FHDHFNZWZBIELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c15-11-5-6-13(12(16)7-11)19-8-9-1-3-10(4-2-9)14(17)18/h1-7,15-16H,8H2.
What are the key properties of 4-[(4-nitrophenyl)methoxy]benzene-1,3-diol?
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol has a molecular weight of 261.23 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methoxy]benzene-1,3-diol is sourced from PubChem (CID 139941851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).