[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone

C11H12N2O5 — CID 112736927

IUPAC[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](O)CO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-7-4-8(2-3-10(7)13(16)17)11(15)12-5-9(14)6-18-12/h2-4,9,14H,5-6H2,1H3/t9-/m1/s1
InChIKeyMLADVUKLAUPCSU-SECBINFHSA-N
MW252.23 g/mol
LogP0.65
Rot. Bonds2

About [(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone

[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 112736927) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is [(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID112736927
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](O)CO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-7-4-8(2-3-10(7)13(16)17)11(15)12-5-9(14)6-18-12/h2-4,9,14H,5-6H2,1H3/t9-/m1/s1
InChIKeyMLADVUKLAUPCSU-SECBINFHSA-N
XLogP0.65
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.65
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

(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
CID 66083788
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95336608
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 46579816

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone (CID 112736927) is [(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2C[C@@H](O)CO2)ccc1[N+](=O)[O-].
What is the InChIKey of [(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is MLADVUKLAUPCSU-SECBINFHSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-7-4-8(2-3-10(7)13(16)17)11(15)12-5-9(14)6-18-12/h2-4,9,14H,5-6H2,1H3/t9-/m1/s1.
What are the key properties of [(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone?
[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 252.23 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 112736927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).