3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane

C13H17NO4 — CID 75204300

IUPAC3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane
SMILESCOc1ccc([C@H](C[N+](=O)[O-])C2CCOC2)cc1
InChIInChI=1S/C13H17NO4/c1-17-12-4-2-10(3-5-12)13(8-14(15)16)11-6-7-18-9-11/h2-5,11,13H,6-9H2,1H3/t11?,13-/m0/s1
InChIKeyINKCIXJJMBOBAD-YUZLPWPTSA-N
MW251.28 g/mol
LogP2.09
Rot. Bonds5

About 3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane

3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane (PubChem CID 75204300) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane.

Molecular Properties

Compound Name3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane
PubChem CID75204300
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane
SMILESCOc1ccc([C@H](C[N+](=O)[O-])C2CCOC2)cc1
InChIInChI=1S/C13H17NO4/c1-17-12-4-2-10(3-5-12)13(8-14(15)16)11-6-7-18-9-11/h2-5,11,13H,6-9H2,1H3/t11?,13-/m0/s1
InChIKeyINKCIXJJMBOBAD-YUZLPWPTSA-N
XLogP2.09
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
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 3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane?
The IUPAC name of 3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane (CID 75204300) is 3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane.
What is the SMILES notation for 3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane?
The canonical SMILES for 3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane is COc1ccc([C@H](C[N+](=O)[O-])C2CCOC2)cc1.
What is the InChIKey of 3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane?
The InChIKey is INKCIXJJMBOBAD-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-12-4-2-10(3-5-12)13(8-14(15)16)11-6-7-18-9-11/h2-5,11,13H,6-9H2,1H3/t11?,13-/m0/s1.
What are the key properties of 3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane?
3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane has a molecular weight of 251.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]oxolane is sourced from PubChem (CID 75204300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).