3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one

C13H13N3O6 — CID 35353500

IUPAC3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)N1CCOCC1
InChIInChI=1S/C13H13N3O6/c17-12(14-3-5-21-6-4-14)8-15-10-7-9(16(19)20)1-2-11(10)22-13(15)18/h1-2,7H,3-6,8H2
InChIKeyFXNRNGDPIMDILP-UHFFFAOYSA-N
MW307.26 g/mol
LogP0.36
Rot. Bonds3

About 3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one

3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one (PubChem CID 35353500) has the molecular formula C13H13N3O6 and a molecular weight of 307.26 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
PubChem CID35353500
Molecular FormulaC13H13N3O6
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)N1CCOCC1
InChIInChI=1S/C13H13N3O6/c17-12(14-3-5-21-6-4-14)8-15-10-7-9(16(19)20)1-2-11(10)22-13(15)18/h1-2,7H,3-6,8H2
InChIKeyFXNRNGDPIMDILP-UHFFFAOYSA-N
XLogP0.36
TPSA107.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one (CID 35353500) is 3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)N1CCOCC1.
What is the InChIKey of 3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is FXNRNGDPIMDILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6/c17-12(14-3-5-21-6-4-14)8-15-10-7-9(16(19)20)1-2-11(10)22-13(15)18/h1-2,7H,3-6,8H2.
What are the key properties of 3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one?
3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 307.26 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 35353500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).