(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide

C9H8N2O4 — CID 125497488

IUPAC(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
SMILESNC(=O)[C@H]1O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c10-9(12)8-7(15-8)5-3-1-2-4-6(5)11(13)14/h1-4,7-8H,(H2,10,12)/t7-,8+/m1/s1
InChIKeyOFIUWZVPYKGFMC-SFYZADRCSA-N
MW208.17 g/mol
LogP0.52
Rot. Bonds3

About (2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide

(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide (PubChem CID 125497488) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is (2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
PubChem CID125497488
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
SMILESNC(=O)[C@H]1O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c10-9(12)8-7(15-8)5-3-1-2-4-6(5)11(13)14/h1-4,7-8H,(H2,10,12)/t7-,8+/m1/s1
InChIKeyOFIUWZVPYKGFMC-SFYZADRCSA-N
XLogP0.52
TPSA98.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
(2R,3S)-3-(2-methylphenyl)oxirane-2-carboxamide
CID 55266155
2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 151291295
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 90018907
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
disodium;hydride;2-nitrophenol
CID 174745512
methanol;2-nitrophenol
CID 157303764
1-[4-(2-nitrophenyl)cyclohexyl]ethanone
CID 66545564

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide?
The IUPAC name of (2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide (CID 125497488) is (2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide?
The canonical SMILES for (2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide is NC(=O)[C@H]1O[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide?
The InChIKey is OFIUWZVPYKGFMC-SFYZADRCSA-N. The full InChI is InChI=1S/C9H8N2O4/c10-9(12)8-7(15-8)5-3-1-2-4-6(5)11(13)14/h1-4,7-8H,(H2,10,12)/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide?
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide has a molecular weight of 208.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide is sourced from PubChem (CID 125497488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).