2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid

C12H14BrNO3 — CID 117483105

IUPAC2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid
SMILESNC(C(=O)O)c1cccc(OCC2CC2)c1Br
InChIInChI=1S/C12H14BrNO3/c13-10-8(11(14)12(15)16)2-1-3-9(10)17-6-7-4-5-7/h1-3,7,11H,4-6,14H2,(H,15,16)
InChIKeyMKWHXWKHCOPAQS-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.32
Rot. Bonds5

About 2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid

2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid (PubChem CID 117483105) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid
PubChem CID117483105
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid
SMILESNC(C(=O)O)c1cccc(OCC2CC2)c1Br
InChIInChI=1S/C12H14BrNO3/c13-10-8(11(14)12(15)16)2-1-3-9(10)17-6-7-4-5-7/h1-3,7,11H,4-6,14H2,(H,15,16)
InChIKeyMKWHXWKHCOPAQS-UHFFFAOYSA-N
XLogP2.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid (CID 117483105) is 2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid is NC(C(=O)O)c1cccc(OCC2CC2)c1Br.
What is the InChIKey of 2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid?
The InChIKey is MKWHXWKHCOPAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-10-8(11(14)12(15)16)2-1-3-9(10)17-6-7-4-5-7/h1-3,7,11H,4-6,14H2,(H,15,16).
What are the key properties of 2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid?
2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid has a molecular weight of 300.15 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-bromo-3-(cyclopropylmethoxy)phenyl]acetic acid is sourced from PubChem (CID 117483105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).