(2-hydroxy-5-nitrophenyl)methyl acetate

C9H9NO5 — CID 68967158

IUPAC(2-hydroxy-5-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H9NO5/c1-6(11)15-5-7-4-8(10(13)14)2-3-9(7)12/h2-4,12H,5H2,1H3
InChIKeyHCPNCTDXIJYEEV-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.36
Rot. Bonds3

About (2-hydroxy-5-nitrophenyl)methyl acetate

(2-hydroxy-5-nitrophenyl)methyl acetate (PubChem CID 68967158) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is (2-hydroxy-5-nitrophenyl)methyl acetate.

Molecular Properties

Compound Name(2-hydroxy-5-nitrophenyl)methyl acetate
PubChem CID68967158
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name(2-hydroxy-5-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H9NO5/c1-6(11)15-5-7-4-8(10(13)14)2-3-9(7)12/h2-4,12H,5H2,1H3
InChIKeyHCPNCTDXIJYEEV-UHFFFAOYSA-N
XLogP1.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.36
H-Bond Donors ≤ 51
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-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
2-(aminomethyl)-4-nitrophenol
CID 2115073
2-(butoxymethyl)-4-nitrophenol
CID 177163753
2-(2-hydroxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 10038657
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-(butoxymethyl)-4-nitrophenol;methanethiol
CID 177163763
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
(4-nitro-2-pyridinyl)methyl acetate
CID 14761430
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-nitrophenyl)methyl acetate?
The IUPAC name of (2-hydroxy-5-nitrophenyl)methyl acetate (CID 68967158) is (2-hydroxy-5-nitrophenyl)methyl acetate.
What is the SMILES notation for (2-hydroxy-5-nitrophenyl)methyl acetate?
The canonical SMILES for (2-hydroxy-5-nitrophenyl)methyl acetate is CC(=O)OCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (2-hydroxy-5-nitrophenyl)methyl acetate?
The InChIKey is HCPNCTDXIJYEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-6(11)15-5-7-4-8(10(13)14)2-3-9(7)12/h2-4,12H,5H2,1H3.
What are the key properties of (2-hydroxy-5-nitrophenyl)methyl acetate?
(2-hydroxy-5-nitrophenyl)methyl acetate has a molecular weight of 211.17 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-nitrophenyl)methyl acetate is sourced from PubChem (CID 68967158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).