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

C11H12BrNO4 — CID 117486092

IUPAC2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid
SMILESCCc1c(C(N)C(=O)O)cc2c(c1Br)OCO2
InChIInChI=1S/C11H12BrNO4/c1-2-5-6(9(13)11(14)15)3-7-10(8(5)12)17-4-16-7/h3,9H,2,4,13H2,1H3,(H,14,15)
InChIKeySNILWKPCVIPPFZ-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.82
Rot. Bonds3

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

2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 117486092) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid
PubChem CID117486092
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid
SMILESCCc1c(C(N)C(=O)O)cc2c(c1Br)OCO2
InChIInChI=1S/C11H12BrNO4/c1-2-5-6(9(13)11(14)15)3-7-10(8(5)12)17-4-16-7/h3,9H,2,4,13H2,1H3,(H,14,15)
InChIKeySNILWKPCVIPPFZ-UHFFFAOYSA-N
XLogP1.82
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 117488872
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
CID 66510751
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
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
1-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84715496
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117462323
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid (CID 117486092) is 2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid is CCc1c(C(N)C(=O)O)cc2c(c1Br)OCO2.
What is the InChIKey of 2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is SNILWKPCVIPPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-2-5-6(9(13)11(14)15)3-7-10(8(5)12)17-4-16-7/h3,9H,2,4,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid?
2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 302.12 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 117486092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).