benzyl 2-hydroxy-3-nitro-2-phenylpropanoate

C16H15NO5 — CID 162413901

IUPACbenzyl 2-hydroxy-3-nitro-2-phenylpropanoate
SMILESO=C(OCc1ccccc1)C(O)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15NO5/c18-15(22-11-13-7-3-1-4-8-13)16(19,12-17(20)21)14-9-5-2-6-10-14/h1-10,19H,11-12H2
InChIKeyPDPXXDHKHCLHAQ-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.89
Rot. Bonds6

About benzyl 2-hydroxy-3-nitro-2-phenylpropanoate

benzyl 2-hydroxy-3-nitro-2-phenylpropanoate (PubChem CID 162413901) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is benzyl 2-hydroxy-3-nitro-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-3-nitro-2-phenylpropanoate
PubChem CID162413901
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namebenzyl 2-hydroxy-3-nitro-2-phenylpropanoate
SMILESO=C(OCc1ccccc1)C(O)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15NO5/c18-15(22-11-13-7-3-1-4-8-13)16(19,12-17(20)21)14-9-5-2-6-10-14/h1-10,19H,11-12H2
InChIKeyPDPXXDHKHCLHAQ-UHFFFAOYSA-N
XLogP1.89
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.89
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

benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331
benzyl 3-nitropropanoate
CID 22960472
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
CID 167441467
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
1-O-benzyl 2-O-nitro oxalate
CID 174376297
ethyl (2R)-2-hydroxy-2-(4-methylsulfanylphenyl)-3-nitropropanoate
CID 101389559

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-3-nitro-2-phenylpropanoate?
The IUPAC name of benzyl 2-hydroxy-3-nitro-2-phenylpropanoate (CID 162413901) is benzyl 2-hydroxy-3-nitro-2-phenylpropanoate.
What is the SMILES notation for benzyl 2-hydroxy-3-nitro-2-phenylpropanoate?
The canonical SMILES for benzyl 2-hydroxy-3-nitro-2-phenylpropanoate is O=C(OCc1ccccc1)C(O)(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of benzyl 2-hydroxy-3-nitro-2-phenylpropanoate?
The InChIKey is PDPXXDHKHCLHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c18-15(22-11-13-7-3-1-4-8-13)16(19,12-17(20)21)14-9-5-2-6-10-14/h1-10,19H,11-12H2.
What are the key properties of benzyl 2-hydroxy-3-nitro-2-phenylpropanoate?
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate has a molecular weight of 301.30 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-3-nitro-2-phenylpropanoate is sourced from PubChem (CID 162413901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).