methane;3-(4-nitrophenyl)oxolane-2,5-dione

C11H11NO5 — CID 161115198

IUPACmethane;3-(4-nitrophenyl)oxolane-2,5-dione
SMILESC.O=C1CC(c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C10H7NO5.CH4/c12-9-5-8(10(13)16-9)6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5H2;1H4
InChIKeyUKFNSYXEAODROW-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.79
Rot. Bonds2

About methane;3-(4-nitrophenyl)oxolane-2,5-dione

methane;3-(4-nitrophenyl)oxolane-2,5-dione (PubChem CID 161115198) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is methane;3-(4-nitrophenyl)oxolane-2,5-dione.

Molecular Properties

Compound Namemethane;3-(4-nitrophenyl)oxolane-2,5-dione
PubChem CID161115198
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namemethane;3-(4-nitrophenyl)oxolane-2,5-dione
SMILESC.O=C1CC(c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C10H7NO5.CH4/c12-9-5-8(10(13)16-9)6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5H2;1H4
InChIKeyUKFNSYXEAODROW-UHFFFAOYSA-N
XLogP1.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 methane;3-(4-nitrophenyl)oxolane-2,5-dione?
The IUPAC name of methane;3-(4-nitrophenyl)oxolane-2,5-dione (CID 161115198) is methane;3-(4-nitrophenyl)oxolane-2,5-dione.
What is the SMILES notation for methane;3-(4-nitrophenyl)oxolane-2,5-dione?
The canonical SMILES for methane;3-(4-nitrophenyl)oxolane-2,5-dione is C.O=C1CC(c2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of methane;3-(4-nitrophenyl)oxolane-2,5-dione?
The InChIKey is UKFNSYXEAODROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5.CH4/c12-9-5-8(10(13)16-9)6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5H2;1H4.
What are the key properties of methane;3-(4-nitrophenyl)oxolane-2,5-dione?
methane;3-(4-nitrophenyl)oxolane-2,5-dione has a molecular weight of 237.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(4-nitrophenyl)oxolane-2,5-dione is sourced from PubChem (CID 161115198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).