2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid

C13H14ClNO5 — CID 63702927

IUPAC2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
SMILESCC(=O)NC(C(=O)O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H14ClNO5/c1-7(16)15-11(13(17)18)8-5-9(14)12-10(6-8)19-3-2-4-20-12/h5-6,11H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyAWZKLOSEPVBRNB-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.76
Rot. Bonds3

About 2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid

2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid (PubChem CID 63702927) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid.

Molecular Properties

Compound Name2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
PubChem CID63702927
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
SMILESCC(=O)NC(C(=O)O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H14ClNO5/c1-7(16)15-11(13(17)18)8-5-9(14)12-10(6-8)19-3-2-4-20-12/h5-6,11H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyAWZKLOSEPVBRNB-UHFFFAOYSA-N
XLogP1.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
CID 43754101
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid
CID 103378041
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetamide
CID 60996487
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
2-(butan-2-ylamino)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 61024124

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid?
The IUPAC name of 2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid (CID 63702927) is 2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid.
What is the SMILES notation for 2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid?
The canonical SMILES for 2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid is CC(=O)NC(C(=O)O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid?
The InChIKey is AWZKLOSEPVBRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-7(16)15-11(13(17)18)8-5-9(14)12-10(6-8)19-3-2-4-20-12/h5-6,11H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid?
2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid has a molecular weight of 299.71 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid is sourced from PubChem (CID 63702927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).