3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid

C11H10BrNO4 — CID 70131787

IUPAC3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid
SMILESCc1ccc(OC(=O)C(=CN)C(=O)O)cc1Br
InChIInChI=1S/C11H10BrNO4/c1-6-2-3-7(4-9(6)12)17-11(16)8(5-13)10(14)15/h2-5H,13H2,1H3,(H,14,15)
InChIKeyLACBZEJTKYSYPI-UHFFFAOYSA-N
MW300.11 g/mol
LogP1.59
Rot. Bonds3

About 3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid

3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid (PubChem CID 70131787) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is 3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid
PubChem CID70131787
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid
SMILESCc1ccc(OC(=O)C(=CN)C(=O)O)cc1Br
InChIInChI=1S/C11H10BrNO4/c1-6-2-3-7(4-9(6)12)17-11(16)8(5-13)10(14)15/h2-5H,13H2,1H3,(H,14,15)
InChIKeyLACBZEJTKYSYPI-UHFFFAOYSA-N
XLogP1.59
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

O-(3-bromo-4-methylphenyl)hydroxylamine
CID 131165484
(2R)-2-(3-bromo-4-methylphenoxy)propanoic acid
CID 130962484
2-(3-bromo-4-methylphenoxy)propanoic acid
CID 131031677
3-amino-2-[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]oxycarbonylprop-2-enoic acid
CID 150551891
2-bromo-4-[(3-bromo-4-methylphenoxy)methoxy]-1-methylbenzene
CID 166607692
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
3-bromo-N'-(4-methoxybenzoyl)-4-methylbenzohydrazide
CID 4509106
2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate
CID 118592918
(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
CID 10339857
(3-bromo-4-fluorophenyl) 2-methylpropanoate
CID 14985061
(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
CID 922289
(3-methylphenyl) 3-bromo-4-methylbenzoate
CID 23011064

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid?
The IUPAC name of 3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid (CID 70131787) is 3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid.
What is the SMILES notation for 3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid?
The canonical SMILES for 3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid is Cc1ccc(OC(=O)C(=CN)C(=O)O)cc1Br.
What is the InChIKey of 3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid?
The InChIKey is LACBZEJTKYSYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c1-6-2-3-7(4-9(6)12)17-11(16)8(5-13)10(14)15/h2-5H,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid?
3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid has a molecular weight of 300.11 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-bromo-4-methylphenoxy)carbonylprop-2-enoic acid is sourced from PubChem (CID 70131787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).