methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate

C11H12BrNO2 — CID 67422511

IUPACmethyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate
SMILESCOC(=O)C1(Br)CCc2cc(N)ccc21
InChIInChI=1S/C11H12BrNO2/c1-15-10(14)11(12)5-4-7-6-8(13)2-3-9(7)11/h2-3,6H,4-5,13H2,1H3
InChIKeyUFTYGTZMCMVEFZ-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.98
Rot. Bonds1

About methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate

methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate (PubChem CID 67422511) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate
PubChem CID67422511
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namemethyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate
SMILESCOC(=O)C1(Br)CCc2cc(N)ccc21
InChIInChI=1S/C11H12BrNO2/c1-15-10(14)11(12)5-4-7-6-8(13)2-3-9(7)11/h2-3,6H,4-5,13H2,1H3
InChIKeyUFTYGTZMCMVEFZ-UHFFFAOYSA-N
XLogP1.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate?
The IUPAC name of methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate (CID 67422511) is methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate is COC(=O)C1(Br)CCc2cc(N)ccc21.
What is the InChIKey of methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate?
The InChIKey is UFTYGTZMCMVEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-15-10(14)11(12)5-4-7-6-8(13)2-3-9(7)11/h2-3,6H,4-5,13H2,1H3.
What are the key properties of methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate?
methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate has a molecular weight of 270.13 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 67422511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).