[(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate

C16H13NO6 — CID 87642764

IUPAC[(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate
SMILESO=C(O)OC[C@@H]1O[C@@]1(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO6/c18-15(19)22-10-14-16(23-14,11-4-2-1-3-5-11)12-6-8-13(9-7-12)17(20)21/h1-9,14H,10H2,(H,18,19)/t14-,16-/m0/s1
InChIKeyVBVWLZGKMRYSHI-HOCLYGCPSA-N
MW315.28 g/mol
LogP2.93
Rot. Bonds5

About [(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate

[(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate (PubChem CID 87642764) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is [(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate
PubChem CID87642764
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name[(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate
SMILESO=C(O)OC[C@@H]1O[C@@]1(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO6/c18-15(19)22-10-14-16(23-14,11-4-2-1-3-5-11)12-6-8-13(9-7-12)17(20)21/h1-9,14H,10H2,(H,18,19)/t14-,16-/m0/s1
InChIKeyVBVWLZGKMRYSHI-HOCLYGCPSA-N
XLogP2.93
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.93
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate
CID 22125962
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
nitrobenzene;propanamide
CID 91549320
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene
CID 10264737
(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
CID 87672796
carbonic acid;methane;nitrobenzene
CID 173344007
1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
CID 14787788
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
[2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate
CID 135060914

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate?
The IUPAC name of [(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate (CID 87642764) is [(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate.
What is the SMILES notation for [(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate?
The canonical SMILES for [(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate is O=C(O)OC[C@@H]1O[C@@]1(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate?
The InChIKey is VBVWLZGKMRYSHI-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H13NO6/c18-15(19)22-10-14-16(23-14,11-4-2-1-3-5-11)12-6-8-13(9-7-12)17(20)21/h1-9,14H,10H2,(H,18,19)/t14-,16-/m0/s1.
What are the key properties of [(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate?
[(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate has a molecular weight of 315.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-nitrophenyl)-3-phenyloxiran-2-yl]methyl hydrogen carbonate is sourced from PubChem (CID 87642764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).