2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one

C15H11IN2O2 — CID 10762177

IUPAC2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one
SMILESCc1ccc2c(=O)oc(Nc3ccccc3I)nc2c1
InChIInChI=1S/C15H11IN2O2/c1-9-6-7-10-13(8-9)18-15(20-14(10)19)17-12-5-3-2-4-11(12)16/h2-8H,1H3,(H,17,18)
InChIKeyAAGGENJJHKGQRB-UHFFFAOYSA-N
MW378.17 g/mol
LogP3.84
Rot. Bonds2

About 2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one

2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one (PubChem CID 10762177) has the molecular formula C15H11IN2O2 and a molecular weight of 378.17 g/mol. Its IUPAC name is 2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one
PubChem CID10762177
Molecular FormulaC15H11IN2O2
Molecular Weight378.17 g/mol
Exact Mass377.99
IUPAC Name2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one
SMILESCc1ccc2c(=O)oc(Nc3ccccc3I)nc2c1
InChIInChI=1S/C15H11IN2O2/c1-9-6-7-10-13(8-9)18-15(20-14(10)19)17-12-5-3-2-4-11(12)16/h2-8H,1H3,(H,17,18)
InChIKeyAAGGENJJHKGQRB-UHFFFAOYSA-N
XLogP3.84
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 53.84
H-Bond Donors ≤ 51
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-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one (CID 10762177) is 2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one is Cc1ccc2c(=O)oc(Nc3ccccc3I)nc2c1.
What is the InChIKey of 2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one?
The InChIKey is AAGGENJJHKGQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IN2O2/c1-9-6-7-10-13(8-9)18-15(20-14(10)19)17-12-5-3-2-4-11(12)16/h2-8H,1H3,(H,17,18).
What are the key properties of 2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one?
2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one has a molecular weight of 378.17 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoanilino)-7-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 10762177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).