1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one

C9H7NO4 — CID 175207110

IUPAC1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one
SMILESO=C(C=C[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C9H7NO4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-6,11H
InChIKeyLJGAXLKEDHDKQH-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.37
Rot. Bonds3

About 1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one

1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one (PubChem CID 175207110) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one
PubChem CID175207110
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one
SMILESO=C(C=C[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C9H7NO4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-6,11H
InChIKeyLJGAXLKEDHDKQH-UHFFFAOYSA-N
XLogP1.37
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one?
The IUPAC name of 1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one (CID 175207110) is 1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one is O=C(C=C[N+](=O)[O-])c1ccccc1O.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one?
The InChIKey is LJGAXLKEDHDKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-6,11H.
What are the key properties of 1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one?
1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one has a molecular weight of 193.16 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one is sourced from PubChem (CID 175207110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).