(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid

C16H10N2O9 — CID 87672796

IUPAC(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@]1(c2ccc([N+](=O)[O-])cc2)O[C@@]1(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O9/c19-13(20)15(9-1-5-11(6-2-9)17(23)24)16(27-15,14(21)22)10-3-7-12(8-4-10)18(25)26/h1-8H,(H,19,20)(H,21,22)/t15-,16-/m1/s1
InChIKeyAIIZDNMQHOITBK-HZPDHXFCSA-N
MW374.26 g/mol
LogP1.79
Rot. Bonds6

About (2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid

(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid (PubChem CID 87672796) has the molecular formula C16H10N2O9 and a molecular weight of 374.26 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
PubChem CID87672796
Molecular FormulaC16H10N2O9
Molecular Weight374.26 g/mol
Exact Mass374.04
IUPAC Name(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@]1(c2ccc([N+](=O)[O-])cc2)O[C@@]1(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O9/c19-13(20)15(9-1-5-11(6-2-9)17(23)24)16(27-15,14(21)22)10-3-7-12(8-4-10)18(25)26/h1-8H,(H,19,20)(H,21,22)/t15-,16-/m1/s1
InChIKeyAIIZDNMQHOITBK-HZPDHXFCSA-N
XLogP1.79
TPSA173.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid
CID 103193801
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
CID 14787788
4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid
CID 140911073
[(2R)-2-(4-nitrophenyl)aziridin-2-yl]methanol
CID 142235254
[1-(4-nitrophenyl)cyclobutyl]carbamic acid
CID 138543925
carbonic acid;methane;nitrobenzene
CID 173344007
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
cesium;hydride;4-nitrobenzoic acid
CID 174438488
1,4-dinitrobenzene;nitrous acid
CID 174371180

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid?
The IUPAC name of (2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid (CID 87672796) is (2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid.
What is the SMILES notation for (2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid?
The canonical SMILES for (2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid is O=C(O)[C@@]1(c2ccc([N+](=O)[O-])cc2)O[C@@]1(C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid?
The InChIKey is AIIZDNMQHOITBK-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H10N2O9/c19-13(20)15(9-1-5-11(6-2-9)17(23)24)16(27-15,14(21)22)10-3-7-12(8-4-10)18(25)26/h1-8H,(H,19,20)(H,21,22)/t15-,16-/m1/s1.
What are the key properties of (2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid?
(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid has a molecular weight of 374.26 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid is sourced from PubChem (CID 87672796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).