2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one

C11H13IN2O2 — CID 170070191

IUPAC2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)NC(=O)C(CN)(CI)O2
InChIInChI=1S/C11H13IN2O2/c1-7-2-3-9-8(4-7)14-10(15)11(5-12,6-13)16-9/h2-4H,5-6,13H2,1H3,(H,14,15)
InChIKeyHIIKWPGMABKMFT-UHFFFAOYSA-N
MW332.14 g/mol
LogP1.46
Rot. Bonds2

About 2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one

2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 170070191) has the molecular formula C11H13IN2O2 and a molecular weight of 332.14 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one
PubChem CID170070191
Molecular FormulaC11H13IN2O2
Molecular Weight332.14 g/mol
Exact Mass332.00
IUPAC Name2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)NC(=O)C(CN)(CI)O2
InChIInChI=1S/C11H13IN2O2/c1-7-2-3-9-8(4-7)14-10(15)11(5-12,6-13)16-9/h2-4H,5-6,13H2,1H3,(H,14,15)
InChIKeyHIIKWPGMABKMFT-UHFFFAOYSA-N
XLogP1.46
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one (CID 170070191) is 2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one is Cc1ccc2c(c1)NC(=O)C(CN)(CI)O2.
What is the InChIKey of 2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HIIKWPGMABKMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O2/c1-7-2-3-9-8(4-7)14-10(15)11(5-12,6-13)16-9/h2-4H,5-6,13H2,1H3,(H,14,15).
What are the key properties of 2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one?
2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 332.14 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(iodomethyl)-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 170070191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).