methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate

C9H9NO5 — CID 7054379

IUPACmethyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
SMILESCOC(=O)[C@@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-15-9(12)8(11)6-4-2-3-5-7(6)10(13)14/h2-5,8,11H,1H3/t8-/m0/s1
InChIKeyFIPPVJRVIBXUJD-QMMMGPOBSA-N
MW211.17 g/mol
LogP0.80
Rot. Bonds3

About methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate

methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate (PubChem CID 7054379) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
PubChem CID7054379
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Namemethyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
SMILESCOC(=O)[C@@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-15-9(12)8(11)6-4-2-3-5-7(6)10(13)14/h2-5,8,11H,1H3/t8-/m0/s1
InChIKeyFIPPVJRVIBXUJD-QMMMGPOBSA-N
XLogP0.80
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.80
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

methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
CID 10988217
(1S)-3-methoxy-1-(2-nitrophenyl)but-3-en-1-ol
CID 101169097
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate
CID 23397302
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate (CID 7054379) is methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate is COC(=O)[C@@H](O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate?
The InChIKey is FIPPVJRVIBXUJD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9NO5/c1-15-9(12)8(11)6-4-2-3-5-7(6)10(13)14/h2-5,8,11H,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate?
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate has a molecular weight of 211.17 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate is sourced from PubChem (CID 7054379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).