[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol

C14H13NO5 — CID 63653967

IUPAC[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1Oc1ccccc1CO
InChIInChI=1S/C14H13NO5/c16-8-10-5-6-14(12(7-10)15(18)19)20-13-4-2-1-3-11(13)9-17/h1-7,16-17H,8-9H2
InChIKeyXBKOCFLJPBXPPY-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.37
Rot. Bonds5

About [4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol

[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol (PubChem CID 63653967) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is [4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol
PubChem CID63653967
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1Oc1ccccc1CO
InChIInChI=1S/C14H13NO5/c16-8-10-5-6-14(12(7-10)15(18)19)20-13-4-2-1-3-11(13)9-17/h1-7,16-17H,8-9H2
InChIKeyXBKOCFLJPBXPPY-UHFFFAOYSA-N
XLogP2.37
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.37
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

[2-(2-nitrophenoxy)phenyl]methanol
CID 54915252
[2-(4-methyl-2-nitrophenoxy)phenyl]methanol
CID 61311271
[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol
CID 63648194
1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid
CID 11760043
[2-[(3-nitro-4-pyridinyl)oxy]phenyl]methanol
CID 107713386
[2-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 62304673
[4-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760
[4-(2,5-dimethylphenoxy)-3-nitrophenyl]methanol
CID 28964150
[4-(2,5-dichlorophenoxy)-3-nitrophenyl]methanol
CID 28964082
2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
[4-bromo-2-(2-nitrophenoxy)phenyl]methanol
CID 54915296

Frequently Asked Questions

What is the IUPAC name of [4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol?
The IUPAC name of [4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol (CID 63653967) is [4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol is O=[N+]([O-])c1cc(CO)ccc1Oc1ccccc1CO.
What is the InChIKey of [4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol?
The InChIKey is XBKOCFLJPBXPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-8-10-5-6-14(12(7-10)15(18)19)20-13-4-2-1-3-11(13)9-17/h1-7,16-17H,8-9H2.
What are the key properties of [4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol?
[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol has a molecular weight of 275.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol is sourced from PubChem (CID 63653967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).