3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one

C14H12N2O4 — CID 117062932

IUPAC3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one
SMILESO=C(CC(O)c1ccncc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c17-13(10-5-7-15-8-6-10)9-14(18)11-3-1-2-4-12(11)16(19)20/h1-8,13,17H,9H2
InChIKeyUHMNMUNWKUEZDZ-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.30
Rot. Bonds5

About 3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one

3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one (PubChem CID 117062932) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one
PubChem CID117062932
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one
SMILESO=C(CC(O)c1ccncc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c17-13(10-5-7-15-8-6-10)9-14(18)11-3-1-2-4-12(11)16(19)20/h1-8,13,17H,9H2
InChIKeyUHMNMUNWKUEZDZ-UHFFFAOYSA-N
XLogP2.30
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.30
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

(3R)-3-hydroxy-1-(2-hydroxyphenyl)-3-pyridin-4-ylpropan-1-one
CID 92504039
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
CID 90534706
diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate
CID 135000428
benzene;2-nitrobenzoic acid
CID 19891435
N-ethyl-2-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 3286092
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one (CID 117062932) is 3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one is O=C(CC(O)c1ccncc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one?
The InChIKey is UHMNMUNWKUEZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13(10-5-7-15-8-6-10)9-14(18)11-3-1-2-4-12(11)16(19)20/h1-8,13,17H,9H2.
What are the key properties of 3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one?
3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one has a molecular weight of 272.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2-nitrophenyl)-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 117062932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).