1-(3,4-dihydroxy-5-nitrophenyl)ethanone

C8H7NO5 — CID 14450997

IUPAC1-(3,4-dihydroxy-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO5/c1-4(10)5-2-6(9(13)14)8(12)7(11)3-5/h2-3,11-12H,1H3
InChIKeyRZTRFWLYXYIRAX-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.21
Rot. Bonds2

About 1-(3,4-dihydroxy-5-nitrophenyl)ethanone

1-(3,4-dihydroxy-5-nitrophenyl)ethanone (PubChem CID 14450997) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-nitrophenyl)ethanone
PubChem CID14450997
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name1-(3,4-dihydroxy-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO5/c1-4(10)5-2-6(9(13)14)8(12)7(11)3-5/h2-3,11-12H,1H3
InChIKeyRZTRFWLYXYIRAX-UHFFFAOYSA-N
XLogP1.21
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)ethanone?
The IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)ethanone (CID 14450997) is 1-(3,4-dihydroxy-5-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxy-5-nitrophenyl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxy-5-nitrophenyl)ethanone is CC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dihydroxy-5-nitrophenyl)ethanone?
The InChIKey is RZTRFWLYXYIRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-4(10)5-2-6(9(13)14)8(12)7(11)3-5/h2-3,11-12H,1H3.
What are the key properties of 1-(3,4-dihydroxy-5-nitrophenyl)ethanone?
1-(3,4-dihydroxy-5-nitrophenyl)ethanone has a molecular weight of 197.15 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-nitrophenyl)ethanone is sourced from PubChem (CID 14450997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).