3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one

C18H14N2O5 — CID 71538013

IUPAC3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one
SMILESO=C(CC(O)c1cc2ccccc2[nH]c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O5/c21-16(11-5-7-13(8-6-11)20(24)25)10-17(22)14-9-12-3-1-2-4-15(12)19-18(14)23/h1-9,17,22H,10H2,(H,19,23)
InChIKeyZSSURYUZRMRRIG-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.74
Rot. Bonds5

About 3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one

3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one (PubChem CID 71538013) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one
PubChem CID71538013
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one
SMILESO=C(CC(O)c1cc2ccccc2[nH]c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O5/c21-16(11-5-7-13(8-6-11)20(24)25)10-17(22)14-9-12-3-1-2-4-15(12)19-18(14)23/h1-9,17,22H,10H2,(H,19,23)
InChIKeyZSSURYUZRMRRIG-UHFFFAOYSA-N
XLogP2.74
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

3-[[3-(4-nitrobenzoyl)pyrrol-1-yl]methyl]-1H-quinolin-2-one
CID 25069231
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
CID 10868546
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924
3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 2828076
(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 775030
N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide
CID 10447386
3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
CID 71414206
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 24851301
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
3-indazol-1-yl-1-(4-nitrophenyl)-3-phenylpropan-1-one
CID 132531225

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one?
The IUPAC name of 3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one (CID 71538013) is 3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one is O=C(CC(O)c1cc2ccccc2[nH]c1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one?
The InChIKey is ZSSURYUZRMRRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-16(11-5-7-13(8-6-11)20(24)25)10-17(22)14-9-12-3-1-2-4-15(12)19-18(14)23/h1-9,17,22H,10H2,(H,19,23).
What are the key properties of 3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one?
3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one has a molecular weight of 338.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one is sourced from PubChem (CID 71538013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).