1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone

C9H9NO5 — CID 2775150

IUPAC1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone
SMILESCOc1cc(O)c(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(15-2)4-8(6)12/h3-4,12H,1-2H3
InChIKeyUGMBXUXKKCTLHR-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.51
Rot. Bonds3

About 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone

1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone (PubChem CID 2775150) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone
PubChem CID2775150
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone
SMILESCOc1cc(O)c(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(15-2)4-8(6)12/h3-4,12H,1-2H3
InChIKeyUGMBXUXKKCTLHR-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone?
The IUPAC name of 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone (CID 2775150) is 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone is COc1cc(O)c(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone?
The InChIKey is UGMBXUXKKCTLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(15-2)4-8(6)12/h3-4,12H,1-2H3.
What are the key properties of 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone?
1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone has a molecular weight of 211.17 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone is sourced from PubChem (CID 2775150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).