2-hydroxy-1-nitro-2-phenylpentan-1-one

C11H13NO4 — CID 140977934

IUPAC2-hydroxy-1-nitro-2-phenylpentan-1-one
SMILESCCCC(O)(C(=O)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO4/c1-2-8-11(14,10(13)12(15)16)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
InChIKeyQTRWJASOWFQAFS-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.48
Rot. Bonds4

About 2-hydroxy-1-nitro-2-phenylpentan-1-one

2-hydroxy-1-nitro-2-phenylpentan-1-one (PubChem CID 140977934) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-hydroxy-1-nitro-2-phenylpentan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-nitro-2-phenylpentan-1-one
PubChem CID140977934
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-hydroxy-1-nitro-2-phenylpentan-1-one
SMILESCCCC(O)(C(=O)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO4/c1-2-8-11(14,10(13)12(15)16)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
InChIKeyQTRWJASOWFQAFS-UHFFFAOYSA-N
XLogP1.48
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-3-phenylhex-1-en-3-ol
CID 79189564
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
dipotassium;2-butyl-2-phenylpropanedioate
CID 139411291
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834
dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
nitro 2-bromo-2-phenylbutanoate
CID 18950606
3-hydroxy-3-phenylheptanamide
CID 11253019
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
(3-nitrophenyl)-diphenylmethanol
CID 2936242

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-nitro-2-phenylpentan-1-one?
The IUPAC name of 2-hydroxy-1-nitro-2-phenylpentan-1-one (CID 140977934) is 2-hydroxy-1-nitro-2-phenylpentan-1-one.
What is the SMILES notation for 2-hydroxy-1-nitro-2-phenylpentan-1-one?
The canonical SMILES for 2-hydroxy-1-nitro-2-phenylpentan-1-one is CCCC(O)(C(=O)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-hydroxy-1-nitro-2-phenylpentan-1-one?
The InChIKey is QTRWJASOWFQAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-8-11(14,10(13)12(15)16)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3.
What are the key properties of 2-hydroxy-1-nitro-2-phenylpentan-1-one?
2-hydroxy-1-nitro-2-phenylpentan-1-one has a molecular weight of 223.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-nitro-2-phenylpentan-1-one is sourced from PubChem (CID 140977934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).