2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one

C14H17N3O5 — CID 3303583

IUPAC2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCOCC1
InChIInChI=1S/C14H17N3O5/c18-14-12(3-4-16-5-7-21-8-6-16)22-13-9-10(17(19)20)1-2-11(13)15-14/h1-2,9,12H,3-8H2,(H,15,18)
InChIKeyRTIGEQWOXHPYPG-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.02
Rot. Bonds4

About 2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one

2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 3303583) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID3303583
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCOCC1
InChIInChI=1S/C14H17N3O5/c18-14-12(3-4-16-5-7-21-8-6-16)22-13-9-10(17(19)20)1-2-11(13)15-14/h1-2,9,12H,3-8H2,(H,15,18)
InChIKeyRTIGEQWOXHPYPG-UHFFFAOYSA-N
XLogP1.02
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.02
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 2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one (CID 3303583) is 2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one is O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is RTIGEQWOXHPYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c18-14-12(3-4-16-5-7-21-8-6-16)22-13-9-10(17(19)20)1-2-11(13)15-14/h1-2,9,12H,3-8H2,(H,15,18).
What are the key properties of 2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one?
2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 307.31 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethyl)-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3303583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).