2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid

C11H12ClNO4 — CID 117397450

IUPAC2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid
SMILESNC(C(=O)O)c1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C11H12ClNO4/c12-7-3-2-6(8(13)11(14)15)9-10(7)17-5-1-4-16-9/h2-3,8H,1,4-5,13H2,(H,14,15)
InChIKeyCTKGCUVENPQOJA-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.59
Rot. Bonds2

About 2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid

2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid (PubChem CID 117397450) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid
PubChem CID117397450
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid
SMILESNC(C(=O)O)c1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C11H12ClNO4/c12-7-3-2-6(8(13)11(14)15)9-10(7)17-5-1-4-16-9/h2-3,8H,1,4-5,13H2,(H,14,15)
InChIKeyCTKGCUVENPQOJA-UHFFFAOYSA-N
XLogP1.59
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
CID 117400186
3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid
CID 117431959
2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117470297
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-hydroxyacetic acid
CID 117363550
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-3-cyclopropylpropanoic acid
CID 117478021
2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117385401
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
CID 117425109
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
(2R)-2-amino-2-(2,5-dichlorophenyl)acetic acid;hydrochloride
CID 162344521
(2S)-2-amino-2-(5-amino-2-chlorophenyl)acetic acid
CID 66510542

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid?
The IUPAC name of 2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid (CID 117397450) is 2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid?
The canonical SMILES for 2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid is NC(C(=O)O)c1ccc(Cl)c2c1OCCCO2.
What is the InChIKey of 2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid?
The InChIKey is CTKGCUVENPQOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-7-3-2-6(8(13)11(14)15)9-10(7)17-5-1-4-16-9/h2-3,8H,1,4-5,13H2,(H,14,15).
What are the key properties of 2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid?
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid has a molecular weight of 257.67 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid is sourced from PubChem (CID 117397450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).