2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one

C12H13NO4 — CID 10988217

IUPAC2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
SMILESC=C(C(=O)CC)[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-3-11(14)8(2)12(15)9-6-4-5-7-10(9)13(16)17/h4-7,12,15H,2-3H2,1H3/t12-/m0/s1
InChIKeyZHGJGAYCGLTJGY-LBPRGKRZSA-N
MW235.24 g/mol
LogP2.16
Rot. Bonds5

About 2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one

2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one (PubChem CID 10988217) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one.

Molecular Properties

Compound Name2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
PubChem CID10988217
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
SMILESC=C(C(=O)CC)[C@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-3-11(14)8(2)12(15)9-6-4-5-7-10(9)13(16)17/h4-7,12,15H,2-3H2,1H3/t12-/m0/s1
InChIKeyZHGJGAYCGLTJGY-LBPRGKRZSA-N
XLogP2.16
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.16
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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Related Compounds

phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
CID 15524888
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate
CID 102225566
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
(1S)-3-methoxy-1-(2-nitrophenyl)but-3-en-1-ol
CID 101169097
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
CID 152545719
[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate
CID 11391824

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one?
The IUPAC name of 2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one (CID 10988217) is 2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one.
What is the SMILES notation for 2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one?
The canonical SMILES for 2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one is C=C(C(=O)CC)[C@H](O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one?
The InChIKey is ZHGJGAYCGLTJGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-11(14)8(2)12(15)9-6-4-5-7-10(9)13(16)17/h4-7,12,15H,2-3H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one?
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one has a molecular weight of 235.24 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one is sourced from PubChem (CID 10988217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).