3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide

C14H12N2O5 — CID 107713461

IUPAC3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(Oc2ccccc2CO)c1
InChIInChI=1S/C14H12N2O5/c15-14(18)9-5-6-11(16(19)20)13(7-9)21-12-4-2-1-3-10(12)8-17/h1-7,17H,8H2,(H2,15,18)
InChIKeyBKTBDCATZJYKSO-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.98
Rot. Bonds5

About 3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide

3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide (PubChem CID 107713461) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide
PubChem CID107713461
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(Oc2ccccc2CO)c1
InChIInChI=1S/C14H12N2O5/c15-14(18)9-5-6-11(16(19)20)13(7-9)21-12-4-2-1-3-10(12)8-17/h1-7,17H,8H2,(H2,15,18)
InChIKeyBKTBDCATZJYKSO-UHFFFAOYSA-N
XLogP1.98
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.98
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-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 62304673
3-nitro-4-(2-prop-2-enylphenoxy)benzamide
CID 9196142
4-[2-(hydroxymethyl)phenoxy]benzamide
CID 28946171
[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol
CID 63653967
[2-(4-methyl-2-nitrophenoxy)phenyl]methanol
CID 61311271
2-[2-(hydroxymethyl)phenoxy]benzamide
CID 28945887
[4-bromo-2-(2-nitrophenoxy)phenyl]methanol
CID 54915296
[2-[(3-nitro-4-pyridinyl)oxy]phenyl]methanol
CID 107713386
[2-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 54915748
3-[4-(methylamino)phenoxy]-4-nitrobenzamide
CID 82992355
3-ethyl-4-nitrobenzamide
CID 67525718

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide?
The IUPAC name of 3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide (CID 107713461) is 3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide?
The canonical SMILES for 3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide is NC(=O)c1ccc([N+](=O)[O-])c(Oc2ccccc2CO)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide?
The InChIKey is BKTBDCATZJYKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c15-14(18)9-5-6-11(16(19)20)13(7-9)21-12-4-2-1-3-10(12)8-17/h1-7,17H,8H2,(H2,15,18).
What are the key properties of 3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide?
3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide has a molecular weight of 288.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide is sourced from PubChem (CID 107713461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).