ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate

C12H11BrN2O4 — CID 171544953

IUPACethyl 2-(5-bromo-7-nitroindol-1-yl)acetate
SMILESCCOC(=O)Cn1ccc2cc(Br)cc([N+](=O)[O-])c21
InChIInChI=1S/C12H11BrN2O4/c1-2-19-11(16)7-14-4-3-8-5-9(13)6-10(12(8)14)15(17)18/h3-6H,2,7H2,1H3
InChIKeyMAIODIHLJVTDQL-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.88
Rot. Bonds4

About ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate

ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate (PubChem CID 171544953) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-7-nitroindol-1-yl)acetate
PubChem CID171544953
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Nameethyl 2-(5-bromo-7-nitroindol-1-yl)acetate
SMILESCCOC(=O)Cn1ccc2cc(Br)cc([N+](=O)[O-])c21
InChIInChI=1S/C12H11BrN2O4/c1-2-19-11(16)7-14-4-3-8-5-9(13)6-10(12(8)14)15(17)18/h3-6H,2,7H2,1H3
InChIKeyMAIODIHLJVTDQL-UHFFFAOYSA-N
XLogP2.88
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-methyl-7-nitroindole
CID 67236498
ethyl 2-(4-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 169214337
ethyl 3-(7-nitroindol-1-yl)propanoate
CID 114935544
ethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)acetate
CID 134633256
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate
CID 133097982
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171234427
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
CID 27276407
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate?
The IUPAC name of ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate (CID 171544953) is ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate is CCOC(=O)Cn1ccc2cc(Br)cc([N+](=O)[O-])c21.
What is the InChIKey of ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate?
The InChIKey is MAIODIHLJVTDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-2-19-11(16)7-14-4-3-8-5-9(13)6-10(12(8)14)15(17)18/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate?
ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate has a molecular weight of 327.13 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-7-nitroindol-1-yl)acetate is sourced from PubChem (CID 171544953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).