6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one

C11H13N3O5 — CID 55065406

IUPAC6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESNCCCOc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C11H13N3O5/c12-2-1-3-18-10-4-7-9(5-8(10)14(16)17)19-6-11(15)13-7/h4-5H,1-3,6,12H2,(H,13,15)
InChIKeyYJHYJROPRAIFFR-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.65
Rot. Bonds5

About 6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one

6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 55065406) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID55065406
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESNCCCOc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C11H13N3O5/c12-2-1-3-18-10-4-7-9(5-8(10)14(16)17)19-6-11(15)13-7/h4-5H,1-3,6,12H2,(H,13,15)
InChIKeyYJHYJROPRAIFFR-UHFFFAOYSA-N
XLogP0.65
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one (CID 55065406) is 6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one is NCCCOc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of 6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is YJHYJROPRAIFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c12-2-1-3-18-10-4-7-9(5-8(10)14(16)17)19-6-11(15)13-7/h4-5H,1-3,6,12H2,(H,13,15).
What are the key properties of 6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one?
6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 267.24 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 55065406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).