2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid

C10H10ClNO5 — CID 117403201

IUPAC2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
SMILESNC(C(=O)O)c1c(Cl)c(O)cc2c1OCCO2
InChIInChI=1S/C10H10ClNO5/c11-7-4(13)3-5-9(17-2-1-16-5)6(7)8(12)10(14)15/h3,8,13H,1-2,12H2,(H,14,15)
InChIKeyZLCJEEVCBZAKGR-UHFFFAOYSA-N
MW259.64 g/mol
LogP0.90
Rot. Bonds2

About 2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid

2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid (PubChem CID 117403201) has the molecular formula C10H10ClNO5 and a molecular weight of 259.64 g/mol. Its IUPAC name is 2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
PubChem CID117403201
Molecular FormulaC10H10ClNO5
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Name2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
SMILESNC(C(=O)O)c1c(Cl)c(O)cc2c1OCCO2
InChIInChI=1S/C10H10ClNO5/c11-7-4(13)3-5-9(17-2-1-16-5)6(7)8(12)10(14)15/h3,8,13H,1-2,12H2,(H,14,15)
InChIKeyZLCJEEVCBZAKGR-UHFFFAOYSA-N
XLogP0.90
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117395790
6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117363752
5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-ol
CID 84692201
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid
CID 84705250
2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117394998
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid
CID 117439101
5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117392338
5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117397732
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117411285
2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117385402

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid?
The IUPAC name of 2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid (CID 117403201) is 2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid?
The canonical SMILES for 2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid is NC(C(=O)O)c1c(Cl)c(O)cc2c1OCCO2.
What is the InChIKey of 2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid?
The InChIKey is ZLCJEEVCBZAKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5/c11-7-4(13)3-5-9(17-2-1-16-5)6(7)8(12)10(14)15/h3,8,13H,1-2,12H2,(H,14,15).
What are the key properties of 2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid?
2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid has a molecular weight of 259.64 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid is sourced from PubChem (CID 117403201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).