2H-3,1-benzoxazine;hydrochloride

C8H8ClNO — CID 68804172

IUPAC2H-3,1-benzoxazine;hydrochloride
SMILESC1=c2ccccc2=NCO1.Cl
InChIInChI=1S/C8H7NO.ClH/c1-2-4-8-7(3-1)5-10-6-9-8;/h1-5H,6H2;1H
InChIKeyNLQBKJFFZRCCII-UHFFFAOYSA-N
MW169.61 g/mol
LogP0.45
Rot. Bonds

About 2H-3,1-benzoxazine;hydrochloride

2H-3,1-benzoxazine;hydrochloride (PubChem CID 68804172) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 2H-3,1-benzoxazine;hydrochloride.

Molecular Properties

Compound Name2H-3,1-benzoxazine;hydrochloride
PubChem CID68804172
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name2H-3,1-benzoxazine;hydrochloride
SMILESC1=c2ccccc2=NCO1.Cl
InChIInChI=1S/C8H7NO.ClH/c1-2-4-8-7(3-1)5-10-6-9-8;/h1-5H,6H2;1H
InChIKeyNLQBKJFFZRCCII-UHFFFAOYSA-N
XLogP0.45
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-3,1-benzoxazine;hydrochloride?
The IUPAC name of 2H-3,1-benzoxazine;hydrochloride (CID 68804172) is 2H-3,1-benzoxazine;hydrochloride.
What is the SMILES notation for 2H-3,1-benzoxazine;hydrochloride?
The canonical SMILES for 2H-3,1-benzoxazine;hydrochloride is C1=c2ccccc2=NCO1.Cl.
What is the InChIKey of 2H-3,1-benzoxazine;hydrochloride?
The InChIKey is NLQBKJFFZRCCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.ClH/c1-2-4-8-7(3-1)5-10-6-9-8;/h1-5H,6H2;1H.
What are the key properties of 2H-3,1-benzoxazine;hydrochloride?
2H-3,1-benzoxazine;hydrochloride has a molecular weight of 169.61 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-3,1-benzoxazine;hydrochloride is sourced from PubChem (CID 68804172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).