(4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one

C11H12N2O4 — CID 171185750

IUPAC(4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one
SMILESCc1ccc([C@@H]2CCOC(=O)N2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-7-2-3-8(6-10(7)13(15)16)9-4-5-17-11(14)12-9/h2-3,6,9H,4-5H2,1H3,(H,12,14)/t9-/m0/s1
InChIKeyBXSDFEBMGSPAEG-VIFPVBQESA-N
MW236.23 g/mol
LogP2.07
Rot. Bonds2

About (4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one

(4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one (PubChem CID 171185750) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one
PubChem CID171185750
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one
SMILESCc1ccc([C@@H]2CCOC(=O)N2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-7-2-3-8(6-10(7)13(15)16)9-4-5-17-11(14)12-9/h2-3,6,9H,4-5H2,1H3,(H,12,14)/t9-/m0/s1
InChIKeyBXSDFEBMGSPAEG-VIFPVBQESA-N
XLogP2.07
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.07
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one (CID 171185750) is (4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one is Cc1ccc([C@@H]2CCOC(=O)N2)cc1[N+](=O)[O-].
What is the InChIKey of (4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one?
The InChIKey is BXSDFEBMGSPAEG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O4/c1-7-2-3-8(6-10(7)13(15)16)9-4-5-17-11(14)12-9/h2-3,6,9H,4-5H2,1H3,(H,12,14)/t9-/m0/s1.
What are the key properties of (4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one?
(4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one has a molecular weight of 236.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171185750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).