2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride

C11H14ClNO3 — CID 46737008

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CN1CCOc2ccccc2C1
InChIInChI=1S/C11H13NO3.ClH/c13-11(14)8-12-5-6-15-10-4-2-1-3-9(10)7-12;/h1-4H,5-8H2,(H,13,14);1H
InChIKeyKMDHTTVCGHYVQX-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.39
Rot. Bonds2

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride (PubChem CID 46737008) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride
PubChem CID46737008
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CN1CCOc2ccccc2C1
InChIInChI=1S/C11H13NO3.ClH/c13-11(14)8-12-5-6-15-10-4-2-1-3-9(10)7-12;/h1-4H,5-8H2,(H,13,14);1H
InChIKeyKMDHTTVCGHYVQX-UHFFFAOYSA-N
XLogP1.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride (CID 46737008) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride is Cl.O=C(O)CN1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride?
The InChIKey is KMDHTTVCGHYVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.ClH/c13-11(14)8-12-5-6-15-10-4-2-1-3-9(10)7-12;/h1-4H,5-8H2,(H,13,14);1H.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride has a molecular weight of 243.69 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid;hydrochloride is sourced from PubChem (CID 46737008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).