7-(3-aminopropoxy)-6-iodophenoxazin-3-one

C15H13IN2O3 — CID 162657861

IUPAC7-(3-aminopropoxy)-6-iodophenoxazin-3-one
SMILESNCCCOc1ccc2nc3ccc(=O)cc-3oc2c1I
InChIInChI=1S/C15H13IN2O3/c16-14-12(20-7-1-6-17)5-4-11-15(14)21-13-8-9(19)2-3-10(13)18-11/h2-5,8H,1,6-7,17H2
InChIKeyGONRQGQUVXNOBM-UHFFFAOYSA-N
MW396.18 g/mol
LogP2.62
Rot. Bonds4

About 7-(3-aminopropoxy)-6-iodophenoxazin-3-one

7-(3-aminopropoxy)-6-iodophenoxazin-3-one (PubChem CID 162657861) has the molecular formula C15H13IN2O3 and a molecular weight of 396.18 g/mol. Its IUPAC name is 7-(3-aminopropoxy)-6-iodophenoxazin-3-one.

Molecular Properties

Compound Name7-(3-aminopropoxy)-6-iodophenoxazin-3-one
PubChem CID162657861
Molecular FormulaC15H13IN2O3
Molecular Weight396.18 g/mol
Exact Mass396.00
IUPAC Name7-(3-aminopropoxy)-6-iodophenoxazin-3-one
SMILESNCCCOc1ccc2nc3ccc(=O)cc-3oc2c1I
InChIInChI=1S/C15H13IN2O3/c16-14-12(20-7-1-6-17)5-4-11-15(14)21-13-8-9(19)2-3-10(13)18-11/h2-5,8H,1,6-7,17H2
InChIKeyGONRQGQUVXNOBM-UHFFFAOYSA-N
XLogP2.62
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropoxy)-6-iodophenoxazin-3-one?
The IUPAC name of 7-(3-aminopropoxy)-6-iodophenoxazin-3-one (CID 162657861) is 7-(3-aminopropoxy)-6-iodophenoxazin-3-one.
What is the SMILES notation for 7-(3-aminopropoxy)-6-iodophenoxazin-3-one?
The canonical SMILES for 7-(3-aminopropoxy)-6-iodophenoxazin-3-one is NCCCOc1ccc2nc3ccc(=O)cc-3oc2c1I.
What is the InChIKey of 7-(3-aminopropoxy)-6-iodophenoxazin-3-one?
The InChIKey is GONRQGQUVXNOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O3/c16-14-12(20-7-1-6-17)5-4-11-15(14)21-13-8-9(19)2-3-10(13)18-11/h2-5,8H,1,6-7,17H2.
What are the key properties of 7-(3-aminopropoxy)-6-iodophenoxazin-3-one?
7-(3-aminopropoxy)-6-iodophenoxazin-3-one has a molecular weight of 396.18 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropoxy)-6-iodophenoxazin-3-one is sourced from PubChem (CID 162657861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).