3,4-dihydro-2H-1,3-benzoxazine;hydrochloride

C8H10ClNO — CID 137347673

IUPAC3,4-dihydro-2H-1,3-benzoxazine;hydrochloride
SMILESCl.c1ccc2c(c1)CNCO2
InChIInChI=1S/C8H9NO.ClH/c1-2-4-8-7(3-1)5-9-6-10-8;/h1-4,9H,5-6H2;1H
InChIKeyFEKXWUOYQQLOKG-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.55
Rot. Bonds

About 3,4-dihydro-2H-1,3-benzoxazine;hydrochloride

3,4-dihydro-2H-1,3-benzoxazine;hydrochloride (PubChem CID 137347673) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,3-benzoxazine;hydrochloride.

Molecular Properties

Compound Name3,4-dihydro-2H-1,3-benzoxazine;hydrochloride
PubChem CID137347673
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name3,4-dihydro-2H-1,3-benzoxazine;hydrochloride
SMILESCl.c1ccc2c(c1)CNCO2
InChIInChI=1S/C8H9NO.ClH/c1-2-4-8-7(3-1)5-9-6-10-8;/h1-4,9H,5-6H2;1H
InChIKeyFEKXWUOYQQLOKG-UHFFFAOYSA-N
XLogP1.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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6-ethenyl-3,4-dihydro-2H-1,3-benzoxazine
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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,3-benzoxazine;hydrochloride?
The IUPAC name of 3,4-dihydro-2H-1,3-benzoxazine;hydrochloride (CID 137347673) is 3,4-dihydro-2H-1,3-benzoxazine;hydrochloride.
What is the SMILES notation for 3,4-dihydro-2H-1,3-benzoxazine;hydrochloride?
The canonical SMILES for 3,4-dihydro-2H-1,3-benzoxazine;hydrochloride is Cl.c1ccc2c(c1)CNCO2.
What is the InChIKey of 3,4-dihydro-2H-1,3-benzoxazine;hydrochloride?
The InChIKey is FEKXWUOYQQLOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.ClH/c1-2-4-8-7(3-1)5-9-6-10-8;/h1-4,9H,5-6H2;1H.
What are the key properties of 3,4-dihydro-2H-1,3-benzoxazine;hydrochloride?
3,4-dihydro-2H-1,3-benzoxazine;hydrochloride has a molecular weight of 171.63 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,3-benzoxazine;hydrochloride is sourced from PubChem (CID 137347673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).