tert-butyl 3-amino-5-bromo-2-methylbenzoate

C12H16BrNO2 — CID 107874078

IUPACtert-butyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16BrNO2/c1-7-9(5-8(13)6-10(7)14)11(15)16-12(2,3)4/h5-6H,14H2,1-4H3
InChIKeyHLQCMCALHRDYEB-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.30
Rot. Bonds1

About tert-butyl 3-amino-5-bromo-2-methylbenzoate

tert-butyl 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107874078) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is tert-butyl 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-bromo-2-methylbenzoate
PubChem CID107874078
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nametert-butyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16BrNO2/c1-7-9(5-8(13)6-10(7)14)11(15)16-12(2,3)4/h5-6H,14H2,1-4H3
InChIKeyHLQCMCALHRDYEB-UHFFFAOYSA-N
XLogP3.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of tert-butyl 3-amino-5-bromo-2-methylbenzoate (CID 107874078) is tert-butyl 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for tert-butyl 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for tert-butyl 3-amino-5-bromo-2-methylbenzoate is Cc1c(N)cc(Br)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is HLQCMCALHRDYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7-9(5-8(13)6-10(7)14)11(15)16-12(2,3)4/h5-6H,14H2,1-4H3.
What are the key properties of tert-butyl 3-amino-5-bromo-2-methylbenzoate?
tert-butyl 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 286.17 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107874078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).