7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one

C14H11IN2O3 — CID 43479561

IUPAC7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1Oc1ccccc1I)NC(=O)CO2
InChIInChI=1S/C14H11IN2O3/c15-8-3-1-2-4-11(8)20-12-6-10-13(5-9(12)16)19-7-14(18)17-10/h1-6H,7,16H2,(H,17,18)
InChIKeyALVRVOSVQFGSDA-UHFFFAOYSA-N
MW382.16 g/mol
LogP3.00
Rot. Bonds2

About 7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one

7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one (PubChem CID 43479561) has the molecular formula C14H11IN2O3 and a molecular weight of 382.16 g/mol. Its IUPAC name is 7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one
PubChem CID43479561
Molecular FormulaC14H11IN2O3
Molecular Weight382.16 g/mol
Exact Mass381.98
IUPAC Name7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1Oc1ccccc1I)NC(=O)CO2
InChIInChI=1S/C14H11IN2O3/c15-8-3-1-2-4-11(8)20-12-6-10-13(5-9(12)16)19-7-14(18)17-10/h1-6H,7,16H2,(H,17,18)
InChIKeyALVRVOSVQFGSDA-UHFFFAOYSA-N
XLogP3.00
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.16
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-(2,5-difluorophenoxy)-4H-1,4-benzoxazin-3-one
CID 63268729
7-amino-6-(2-bromo-4-fluorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479365
7-amino-6-(2,5-dichlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479367
7-amino-6-(3-chlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479385
7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one
CID 61228361
7-amino-6-(2-methoxyanilino)-4H-1,4-benzoxazin-3-one
CID 43479244
7-amino-6-(1-methylpyrazol-4-yl)oxy-4H-1,4-benzoxazin-3-one
CID 116792304
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one
CID 43479396
7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one
CID 55218657
7-amino-6-(2,3-dihydroindol-1-yl)-4H-1,4-benzoxazin-3-one
CID 43479146
7-fluoro-6-iodo-4H-1,4-benzoxazin-3-one
CID 22625608

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one (CID 43479561) is 7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1Oc1ccccc1I)NC(=O)CO2.
What is the InChIKey of 7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one?
The InChIKey is ALVRVOSVQFGSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O3/c15-8-3-1-2-4-11(8)20-12-6-10-13(5-9(12)16)19-7-14(18)17-10/h1-6H,7,16H2,(H,17,18).
What are the key properties of 7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one?
7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one has a molecular weight of 382.16 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(2-iodophenoxy)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).