methyl 2-amino-3-(2-bromopropanoyl)benzoate

C11H12BrNO3 — CID 134648420

IUPACmethyl 2-amino-3-(2-bromopropanoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)C(C)Br)c1N
InChIInChI=1S/C11H12BrNO3/c1-6(12)10(14)7-4-3-5-8(9(7)13)11(15)16-2/h3-6H,13H2,1-2H3
InChIKeySKPDPMMTWMYRRR-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.02
Rot. Bonds3

About methyl 2-amino-3-(2-bromopropanoyl)benzoate

methyl 2-amino-3-(2-bromopropanoyl)benzoate (PubChem CID 134648420) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is methyl 2-amino-3-(2-bromopropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-bromopropanoyl)benzoate
PubChem CID134648420
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Namemethyl 2-amino-3-(2-bromopropanoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)C(C)Br)c1N
InChIInChI=1S/C11H12BrNO3/c1-6(12)10(14)7-4-3-5-8(9(7)13)11(15)16-2/h3-6H,13H2,1-2H3
InChIKeySKPDPMMTWMYRRR-UHFFFAOYSA-N
XLogP2.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one
CID 130784586
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-prop-1-en-2-yloxybenzoate
CID 147554214
methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate
CID 175477452
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
CID 131405805
methyl 2-(2-bromopropanoyl)-4-cyanobenzoate
CID 134649290

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-bromopropanoyl)benzoate?
The IUPAC name of methyl 2-amino-3-(2-bromopropanoyl)benzoate (CID 134648420) is methyl 2-amino-3-(2-bromopropanoyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-bromopropanoyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-bromopropanoyl)benzoate is COC(=O)c1cccc(C(=O)C(C)Br)c1N.
What is the InChIKey of methyl 2-amino-3-(2-bromopropanoyl)benzoate?
The InChIKey is SKPDPMMTWMYRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-6(12)10(14)7-4-3-5-8(9(7)13)11(15)16-2/h3-6H,13H2,1-2H3.
What are the key properties of methyl 2-amino-3-(2-bromopropanoyl)benzoate?
methyl 2-amino-3-(2-bromopropanoyl)benzoate has a molecular weight of 286.13 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-bromopropanoyl)benzoate is sourced from PubChem (CID 134648420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).