2-bromoethyl 2-(4-amino-2-formylphenyl)acetate

C11H12BrNO3 — CID 4634717

IUPAC2-bromoethyl 2-(4-amino-2-formylphenyl)acetate
SMILESNc1ccc(CC(=O)OCCBr)c(C=O)c1
InChIInChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
InChIKeySMKXVWWBCFWRMP-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.56
Rot. Bonds5

About 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate

2-bromoethyl 2-(4-amino-2-formylphenyl)acetate (PubChem CID 4634717) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate.

Molecular Properties

Compound Name2-bromoethyl 2-(4-amino-2-formylphenyl)acetate
PubChem CID4634717
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name2-bromoethyl 2-(4-amino-2-formylphenyl)acetate
SMILESNc1ccc(CC(=O)OCCBr)c(C=O)c1
InChIInChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
InChIKeySMKXVWWBCFWRMP-UHFFFAOYSA-N
XLogP1.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate?
The IUPAC name of 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate (CID 4634717) is 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate.
What is the SMILES notation for 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate?
The canonical SMILES for 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate is Nc1ccc(CC(=O)OCCBr)c(C=O)c1.
What is the InChIKey of 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate?
The InChIKey is SMKXVWWBCFWRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2.
What are the key properties of 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate?
2-bromoethyl 2-(4-amino-2-formylphenyl)acetate has a molecular weight of 286.13 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate is sourced from PubChem (CID 4634717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).