(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate

C10H11BrN2O3 — CID 107873717

IUPAC(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCC(N)=O
InChIInChI=1S/C10H11BrN2O3/c1-5-7(2-6(11)3-8(5)12)10(15)16-4-9(13)14/h2-3H,4,12H2,1H3,(H2,13,14)
InChIKeyMBWLCUFEQHHIJB-UHFFFAOYSA-N
MW287.11 g/mol
LogP0.98
Rot. Bonds3

About (2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate

(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873717) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873717
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCC(N)=O
InChIInChI=1S/C10H11BrN2O3/c1-5-7(2-6(11)3-8(5)12)10(15)16-4-9(13)14/h2-3H,4,12H2,1H3,(H2,13,14)
InChIKeyMBWLCUFEQHHIJB-UHFFFAOYSA-N
XLogP0.98
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
CID 107873870
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873820
(3,4-dimethylphenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873811
pyridin-4-ylmethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873634
1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873852
(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873911
2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873699
(1-ethylpyrazol-4-yl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873653
3-amino-5-bromo-N-(2-methoxyethyl)-2-methylbenzamide
CID 107871969

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate (CID 107873717) is (2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate is Cc1c(N)cc(Br)cc1C(=O)OCC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is MBWLCUFEQHHIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c1-5-7(2-6(11)3-8(5)12)10(15)16-4-9(13)14/h2-3H,4,12H2,1H3,(H2,13,14).
What are the key properties of (2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate?
(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 287.11 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).