3-[(4-nitrophenyl)methoxy]benzene-1,2-diol

C13H11NO5 — CID 139940676

IUPAC3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(COc2cccc(O)c2O)cc1
InChIInChI=1S/C13H11NO5/c15-11-2-1-3-12(13(11)16)19-8-9-4-6-10(7-5-9)14(17)18/h1-7,15-16H,8H2
InChIKeyPEPIGLLQSIIYKS-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.59
Rot. Bonds4

About 3-[(4-nitrophenyl)methoxy]benzene-1,2-diol

3-[(4-nitrophenyl)methoxy]benzene-1,2-diol (PubChem CID 139940676) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methoxy]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
PubChem CID139940676
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(COc2cccc(O)c2O)cc1
InChIInChI=1S/C13H11NO5/c15-11-2-1-3-12(13(11)16)19-8-9-4-6-10(7-5-9)14(17)18/h1-7,15-16H,8H2
InChIKeyPEPIGLLQSIIYKS-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': '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-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
1-chloro-2-(chloromethyl)-3-[(4-nitrophenyl)methoxy]benzene
CID 114320815
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
(NE)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898170
2-fluoro-6-[(4-nitrophenyl)methoxy]benzonitrile
CID 79015665
2-methyl-3-[2-(4-nitrophenyl)ethoxy]phenol
CID 43520078
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1-diphenylphosphoryl-2-[(4-nitrophenyl)methoxy]benzene
CID 19587731
N,N-dimethyl-2-[(4-nitrophenyl)methoxy]benzenesulfonamide
CID 175248720
N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126118215
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methoxy]benzene-1,2-diol?
The IUPAC name of 3-[(4-nitrophenyl)methoxy]benzene-1,2-diol (CID 139940676) is 3-[(4-nitrophenyl)methoxy]benzene-1,2-diol.
What is the SMILES notation for 3-[(4-nitrophenyl)methoxy]benzene-1,2-diol?
The canonical SMILES for 3-[(4-nitrophenyl)methoxy]benzene-1,2-diol is O=[N+]([O-])c1ccc(COc2cccc(O)c2O)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methoxy]benzene-1,2-diol?
The InChIKey is PEPIGLLQSIIYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c15-11-2-1-3-12(13(11)16)19-8-9-4-6-10(7-5-9)14(17)18/h1-7,15-16H,8H2.
What are the key properties of 3-[(4-nitrophenyl)methoxy]benzene-1,2-diol?
3-[(4-nitrophenyl)methoxy]benzene-1,2-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 3-[(4-nitrophenyl)methoxy]benzene-1,2-diol is sourced from PubChem (CID 139940676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).