(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid

C12H12BrNO4 — CID 43147751

IUPAC(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
SMILESCC(Oc1ccc(Br)cc1/C=C/C(=O)O)C(N)=O
InChIInChI=1S/C12H12BrNO4/c1-7(12(14)17)18-10-4-3-9(13)6-8(10)2-5-11(15)16/h2-7H,1H3,(H2,14,17)(H,15,16)/b5-2+
InChIKeyCYYVYNNOMSIXOJ-GORDUTHDSA-N
MW314.14 g/mol
LogP1.80
Rot. Bonds5

About (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid

(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid (PubChem CID 43147751) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
PubChem CID43147751
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
SMILESCC(Oc1ccc(Br)cc1/C=C/C(=O)O)C(N)=O
InChIInChI=1S/C12H12BrNO4/c1-7(12(14)17)18-10-4-3-9(13)6-8(10)2-5-11(15)16/h2-7H,1H3,(H2,14,17)(H,15,16)/b5-2+
InChIKeyCYYVYNNOMSIXOJ-GORDUTHDSA-N
XLogP1.80
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid
CID 107699649
3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
CID 77020753
2-[4-bromo-2-[(E)-2-bromoethenyl]phenoxy]propanoic acid
CID 138686194
2-(2-amino-4-bromophenoxy)propanamide
CID 65429423
3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
CID 77011358
3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid
CID 76915946
(2S)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 2522971
2-(5-bromo-2-fluorophenoxy)propanamide
CID 115918546
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 57367608

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid (CID 43147751) is (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid is CC(Oc1ccc(Br)cc1/C=C/C(=O)O)C(N)=O.
What is the InChIKey of (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid?
The InChIKey is CYYVYNNOMSIXOJ-GORDUTHDSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-7(12(14)17)18-10-4-3-9(13)6-8(10)2-5-11(15)16/h2-7H,1H3,(H2,14,17)(H,15,16)/b5-2+.
What are the key properties of (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid?
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid has a molecular weight of 314.14 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid is sourced from PubChem (CID 43147751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).