[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate

C18H14BrNO5 — CID 7725896

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc2c(c1)CCC2
InChIInChI=1S/C18H14BrNO5/c19-15-7-6-14(9-16(15)20(23)24)18(22)25-10-17(21)13-5-4-11-2-1-3-12(11)8-13/h4-9H,1-3,10H2
InChIKeyGFFAULUNFNKFAV-UHFFFAOYSA-N
MW404.22 g/mol
LogP3.89
Rot. Bonds5

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate (PubChem CID 7725896) has the molecular formula C18H14BrNO5 and a molecular weight of 404.22 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
PubChem CID7725896
Molecular FormulaC18H14BrNO5
Molecular Weight404.22 g/mol
Exact Mass403.01
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc2c(c1)CCC2
InChIInChI=1S/C18H14BrNO5/c19-15-7-6-14(9-16(15)20(23)24)18(22)25-10-17(21)13-5-4-11-2-1-3-12(11)8-13/h4-9H,1-3,10H2
InChIKeyGFFAULUNFNKFAV-UHFFFAOYSA-N
XLogP3.89
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.89
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

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857832
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7506640
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
CID 7726125
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523548
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7478089
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1338643
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate (CID 7725896) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate is O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is GFFAULUNFNKFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO5/c19-15-7-6-14(9-16(15)20(23)24)18(22)25-10-17(21)13-5-4-11-2-1-3-12(11)8-13/h4-9H,1-3,10H2.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate has a molecular weight of 404.22 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7725896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).