2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid

C10H10BrNO4 — CID 117464647

IUPAC2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid
SMILESNC(Cc1ccc(Br)c2c1OCO2)C(=O)O
InChIInChI=1S/C10H10BrNO4/c11-6-2-1-5(3-7(12)10(13)14)8-9(6)16-4-15-8/h1-2,7H,3-4,12H2,(H,13,14)
InChIKeyZHZPFJBNFPRWBS-UHFFFAOYSA-N
MW288.10 g/mol
LogP1.13
Rot. Bonds3

About 2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid

2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid (PubChem CID 117464647) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid
PubChem CID117464647
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid
SMILESNC(Cc1ccc(Br)c2c1OCO2)C(=O)O
InChIInChI=1S/C10H10BrNO4/c11-6-2-1-5(3-7(12)10(13)14)8-9(6)16-4-15-8/h1-2,7H,3-4,12H2,(H,13,14)
InChIKeyZHZPFJBNFPRWBS-UHFFFAOYSA-N
XLogP1.13
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117490547
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-amino-3-(2,3-dibromophenyl)propanoic acid
CID 22326254
(2R)-2-amino-3-(2-amino-4-bromophenyl)propanoic acid
CID 130607819
2-amino-3-(5-bromo-4-chloroquinolin-8-yl)propanoic acid
CID 146585097
1-(7-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117432784
(2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid
CID 131862569
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one
CID 117430234
2-amino-3-(3-bromofuran-2-yl)propanoic acid
CID 106885892
2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
CID 117477835

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid (CID 117464647) is 2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid is NC(Cc1ccc(Br)c2c1OCO2)C(=O)O.
What is the InChIKey of 2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid?
The InChIKey is ZHZPFJBNFPRWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c11-6-2-1-5(3-7(12)10(13)14)8-9(6)16-4-15-8/h1-2,7H,3-4,12H2,(H,13,14).
What are the key properties of 2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid?
2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid has a molecular weight of 288.10 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid is sourced from PubChem (CID 117464647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).