2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one

C16H13IN2O2 — CID 10668213

IUPAC2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one
SMILESCCN(c1nc2ccccc2c(=O)o1)c1ccccc1I
InChIInChI=1S/C16H13IN2O2/c1-2-19(14-10-6-4-8-12(14)17)16-18-13-9-5-3-7-11(13)15(20)21-16/h3-10H,2H2,1H3
InChIKeyQNNNJODVFGYWMQ-UHFFFAOYSA-N
MW392.20 g/mol
LogP3.95
Rot. Bonds3

About 2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one

2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one (PubChem CID 10668213) has the molecular formula C16H13IN2O2 and a molecular weight of 392.20 g/mol. Its IUPAC name is 2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one
PubChem CID10668213
Molecular FormulaC16H13IN2O2
Molecular Weight392.20 g/mol
Exact Mass392.00
IUPAC Name2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one
SMILESCCN(c1nc2ccccc2c(=O)o1)c1ccccc1I
InChIInChI=1S/C16H13IN2O2/c1-2-19(14-10-6-4-8-12(14)17)16-18-13-9-5-3-7-11(13)15(20)21-16/h3-10H,2H2,1H3
InChIKeyQNNNJODVFGYWMQ-UHFFFAOYSA-N
XLogP3.95
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one (CID 10668213) is 2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one is CCN(c1nc2ccccc2c(=O)o1)c1ccccc1I.
What is the InChIKey of 2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one?
The InChIKey is QNNNJODVFGYWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O2/c1-2-19(14-10-6-4-8-12(14)17)16-18-13-9-5-3-7-11(13)15(20)21-16/h3-10H,2H2,1H3.
What are the key properties of 2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one?
2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one has a molecular weight of 392.20 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-2-iodoanilino)-3,1-benzoxazin-4-one is sourced from PubChem (CID 10668213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).