6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride

C9H10ClFN2O2 — CID 91666287

IUPAC6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.NCc1cc(F)c2c(c1)NC(=O)CO2
InChIInChI=1S/C9H9FN2O2.ClH/c10-6-1-5(3-11)2-7-9(6)14-4-8(13)12-7;/h1-2H,3-4,11H2,(H,12,13);1H
InChIKeyMNPBRSHAPXFNIN-UHFFFAOYSA-N
MW232.64 g/mol
LogP1.04
Rot. Bonds1

About 6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride

6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 91666287) has the molecular formula C9H10ClFN2O2 and a molecular weight of 232.64 g/mol. Its IUPAC name is 6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID91666287
Molecular FormulaC9H10ClFN2O2
Molecular Weight232.64 g/mol
Exact Mass232.04
IUPAC Name6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCl.NCc1cc(F)c2c(c1)NC(=O)CO2
InChIInChI=1S/C9H9FN2O2.ClH/c10-6-1-5(3-11)2-7-9(6)14-4-8(13)12-7;/h1-2H,3-4,11H2,(H,12,13);1H
InChIKeyMNPBRSHAPXFNIN-UHFFFAOYSA-N
XLogP1.04
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.64
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride (CID 91666287) is 6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride is Cl.NCc1cc(F)c2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is MNPBRSHAPXFNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2.ClH/c10-6-1-5(3-11)2-7-9(6)14-4-8(13)12-7;/h1-2H,3-4,11H2,(H,12,13);1H.
What are the key properties of 6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride?
6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 232.64 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-8-fluoro-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 91666287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).