2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid

C10H10BrNO4 — CID 117464654

IUPAC2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid
SMILESCc1c(C(N)C(=O)O)cc(Br)c2c1OCO2
InChIInChI=1S/C10H10BrNO4/c1-4-5(7(12)10(13)14)2-6(11)9-8(4)15-3-16-9/h2,7H,3,12H2,1H3,(H,13,14)
InChIKeyNJYBNNUJBFTLEF-UHFFFAOYSA-N
MW288.10 g/mol
LogP1.57
Rot. Bonds2

About 2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid

2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 117464654) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid
PubChem CID117464654
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid
SMILESCc1c(C(N)C(=O)O)cc(Br)c2c1OCO2
InChIInChI=1S/C10H10BrNO4/c1-4-5(7(12)10(13)14)2-6(11)9-8(4)15-3-16-9/h2,7H,3,12H2,1H3,(H,13,14)
InChIKeyNJYBNNUJBFTLEF-UHFFFAOYSA-N
XLogP1.57
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)acetic acid
CID 77129623
2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid
CID 117486092
(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid
CID 66513485
2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 117488872
2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
CID 84713144
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117432619
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
3-amino-2-(6,7-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346383
2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid
CID 117464647
2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid
CID 84705250
2-amino-2-(3-bromo-4,5-dimethoxy-2-methylphenyl)acetic acid
CID 117488962
2-amino-2-(3-bromo-2,4-dimethylphenyl)acetic acid
CID 84805752

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid (CID 117464654) is 2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid is Cc1c(C(N)C(=O)O)cc(Br)c2c1OCO2.
What is the InChIKey of 2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is NJYBNNUJBFTLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-4-5(7(12)10(13)14)2-6(11)9-8(4)15-3-16-9/h2,7H,3,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid?
2-amino-2-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 288.10 g/mol, XLogP of 1.57, 2 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-4-methyl-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 117464654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).