(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one

C11H11NO5 — CID 8538618

IUPAC(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
SMILESCc1ccc(O[C@H]2CCOC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-7-2-3-9(8(6-7)12(14)15)17-10-4-5-16-11(10)13/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1
InChIKeyMEYBPWWWXKMOKJ-JTQLQIEISA-N
MW237.21 g/mol
LogP1.60
Rot. Bonds3

About (3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one

(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one (PubChem CID 8538618) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is (3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
PubChem CID8538618
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
SMILESCc1ccc(O[C@H]2CCOC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-7-2-3-9(8(6-7)12(14)15)17-10-4-5-16-11(10)13/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1
InChIKeyMEYBPWWWXKMOKJ-JTQLQIEISA-N
XLogP1.60
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
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

carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 159477919
ethane;3-(2-nitrophenoxy)oxolan-2-one
CID 91158220
methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
CID 129306819
3-[2-(1-hydroxyethyl)-4-nitrophenoxy]oxolan-2-one
CID 116541994
3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
CID 104890419
3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one
CID 55246108
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
3-(3-methylphenoxy)oxolan-2-one
CID 71360233
3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one
CID 60888256
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one
CID 104890789
[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate
CID 2361800

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one?
The IUPAC name of (3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one (CID 8538618) is (3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one.
What is the SMILES notation for (3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one?
The canonical SMILES for (3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one is Cc1ccc(O[C@H]2CCOC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one?
The InChIKey is MEYBPWWWXKMOKJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11NO5/c1-7-2-3-9(8(6-7)12(14)15)17-10-4-5-16-11(10)13/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one?
(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one has a molecular weight of 237.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one is sourced from PubChem (CID 8538618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).