[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate

C12H14N2O5 — CID 66663133

IUPAC[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
SMILESO=C(OC[C@H]1CNCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c15-12(19-8-11-7-13-5-6-18-11)9-1-3-10(4-2-9)14(16)17/h1-4,11,13H,5-8H2/t11-/m1/s1
InChIKeyCNPHZTFZBQYTOG-LLVKDONJSA-N
MW266.25 g/mol
LogP0.74
Rot. Bonds4

About [(2R)-morpholin-2-yl]methyl 4-nitrobenzoate

[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate (PubChem CID 66663133) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is [(2R)-morpholin-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
PubChem CID66663133
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
SMILESO=C(OC[C@H]1CNCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c15-12(19-8-11-7-13-5-6-18-11)9-1-3-10(4-2-9)14(16)17/h1-4,11,13H,5-8H2/t11-/m1/s1
InChIKeyCNPHZTFZBQYTOG-LLVKDONJSA-N
XLogP0.74
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(2R)-morpholin-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(2R)-morpholin-2-yl]methyl 4-nitrobenzoate (CID 66663133) is [(2R)-morpholin-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2R)-morpholin-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2R)-morpholin-2-yl]methyl 4-nitrobenzoate is O=C(OC[C@H]1CNCCO1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-morpholin-2-yl]methyl 4-nitrobenzoate?
The InChIKey is CNPHZTFZBQYTOG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-12(19-8-11-7-13-5-6-18-11)9-1-3-10(4-2-9)14(16)17/h1-4,11,13H,5-8H2/t11-/m1/s1.
What are the key properties of [(2R)-morpholin-2-yl]methyl 4-nitrobenzoate?
[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate has a molecular weight of 266.25 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-morpholin-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 66663133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).