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

C9H8ClNO5 — CID 84705250

IUPAC2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid
SMILESNC(C(=O)O)c1cc2c(c(Cl)c1O)OCO2
InChIInChI=1S/C9H8ClNO5/c10-5-7(12)3(6(11)9(13)14)1-4-8(5)16-2-15-4/h1,6,12H,2,11H2,(H,13,14)
InChIKeyPOTOZAMSAOJNJA-UHFFFAOYSA-N
MW245.62 g/mol
LogP0.86
Rot. Bonds2

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

2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 84705250) has the molecular formula C9H8ClNO5 and a molecular weight of 245.62 g/mol. Its IUPAC name is 2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid
PubChem CID84705250
Molecular FormulaC9H8ClNO5
Molecular Weight245.62 g/mol
Exact Mass245.01
IUPAC Name2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid
SMILESNC(C(=O)O)c1cc2c(c(Cl)c1O)OCO2
InChIInChI=1S/C9H8ClNO5/c10-5-7(12)3(6(11)9(13)14)1-4-8(5)16-2-15-4/h1,6,12H,2,11H2,(H,13,14)
InChIKeyPOTOZAMSAOJNJA-UHFFFAOYSA-N
XLogP0.86
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminopropyl)-4-chloro-1,3-benzodioxol-5-ol
CID 117331311
2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid
CID 117486092
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 117488872
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 117403201
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117462323
2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid
CID 117408925
(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
CID 66510751

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid (CID 84705250) is 2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid is NC(C(=O)O)c1cc2c(c(Cl)c1O)OCO2.
What is the InChIKey of 2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is POTOZAMSAOJNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5/c10-5-7(12)3(6(11)9(13)14)1-4-8(5)16-2-15-4/h1,6,12H,2,11H2,(H,13,14).
What are the key properties of 2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid?
2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 245.62 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 84705250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).