2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid

C10H10BrNO5 — CID 117488872

IUPAC2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
SMILESCOc1c(C(N)C(=O)O)cc2c(c1Br)OCO2
InChIInChI=1S/C10H10BrNO5/c1-15-8-4(7(12)10(13)14)2-5-9(6(8)11)17-3-16-5/h2,7H,3,12H2,1H3,(H,13,14)
InChIKeyUBSGTPMVNYSZTR-UHFFFAOYSA-N
MW304.10 g/mol
LogP1.27
Rot. Bonds3

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

2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 117488872) has the molecular formula C10H10BrNO5 and a molecular weight of 304.10 g/mol. Its IUPAC name is 2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
PubChem CID117488872
Molecular FormulaC10H10BrNO5
Molecular Weight304.10 g/mol
Exact Mass302.97
IUPAC Name2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
SMILESCOc1c(C(N)C(=O)O)cc2c(c1Br)OCO2
InChIInChI=1S/C10H10BrNO5/c1-15-8-4(7(12)10(13)14)2-5-9(6(8)11)17-3-16-5/h2,7H,3,12H2,1H3,(H,13,14)
InChIKeyUBSGTPMVNYSZTR-UHFFFAOYSA-N
XLogP1.27
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid
CID 117486092
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
CID 117462772
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117486415
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165
2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid
CID 84705250
2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid
CID 117464654
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
2-amino-2-(3-bromo-4,5-dimethoxy-2-methylphenyl)acetic acid
CID 117488962
(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-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid (CID 117488872) is 2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid is COc1c(C(N)C(=O)O)cc2c(c1Br)OCO2.
What is the InChIKey of 2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is UBSGTPMVNYSZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO5/c1-15-8-4(7(12)10(13)14)2-5-9(6(8)11)17-3-16-5/h2,7H,3,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid?
2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 304.10 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 117488872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).