(4-nitrophenyl) (2S)-oxirane-2-carboxylate

C9H7NO5 — CID 134880834

IUPAC(4-nitrophenyl) (2S)-oxirane-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)[C@@H]1CO1
InChIInChI=1S/C9H7NO5/c11-9(8-5-14-8)15-7-3-1-6(2-4-7)10(12)13/h1-4,8H,5H2/t8-/m0/s1
InChIKeyCBSFXEHFXLWBLR-QMMMGPOBSA-N
MW209.16 g/mol
LogP0.90
Rot. Bonds3

About (4-nitrophenyl) (2S)-oxirane-2-carboxylate

(4-nitrophenyl) (2S)-oxirane-2-carboxylate (PubChem CID 134880834) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-oxirane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-oxirane-2-carboxylate
PubChem CID134880834
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name(4-nitrophenyl) (2S)-oxirane-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)[C@@H]1CO1
InChIInChI=1S/C9H7NO5/c11-9(8-5-14-8)15-7-3-1-6(2-4-7)10(12)13/h1-4,8H,5H2/t8-/m0/s1
InChIKeyCBSFXEHFXLWBLR-QMMMGPOBSA-N
XLogP0.90
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 50.90
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
[4-(aminomethyl)phenyl] oxirane-2-carboxylate
CID 174870874
sodium (4-nitrophenyl) carbonate
CID 172808838
(4-nitrophenyl) 1-carbamoylpiperidine-4-carboxylate
CID 22716634
(4-nitrophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86066030
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487
(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate
CID 18598198
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2S)-oxirane-2-carboxylate?
The IUPAC name of (4-nitrophenyl) (2S)-oxirane-2-carboxylate (CID 134880834) is (4-nitrophenyl) (2S)-oxirane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (2S)-oxirane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) (2S)-oxirane-2-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)[C@@H]1CO1.
What is the InChIKey of (4-nitrophenyl) (2S)-oxirane-2-carboxylate?
The InChIKey is CBSFXEHFXLWBLR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H7NO5/c11-9(8-5-14-8)15-7-3-1-6(2-4-7)10(12)13/h1-4,8H,5H2/t8-/m0/s1.
What are the key properties of (4-nitrophenyl) (2S)-oxirane-2-carboxylate?
(4-nitrophenyl) (2S)-oxirane-2-carboxylate has a molecular weight of 209.16 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-oxirane-2-carboxylate is sourced from PubChem (CID 134880834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).