benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate

C17H12BrClO3 — CID 134844255

IUPACbenzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1(Cl)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C17H12BrClO3/c18-13-6-7-14-12(8-13)9-17(19,15(14)20)16(21)22-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyDZQGKHWUYGAEFI-UHFFFAOYSA-N
MW379.64 g/mol
LogP3.91
Rot. Bonds3

About benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate

benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate (PubChem CID 134844255) has the molecular formula C17H12BrClO3 and a molecular weight of 379.64 g/mol. Its IUPAC name is benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate
PubChem CID134844255
Molecular FormulaC17H12BrClO3
Molecular Weight379.64 g/mol
Exact Mass377.97
IUPAC Namebenzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1(Cl)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C17H12BrClO3/c18-13-6-7-14-12(8-13)9-17(19,15(14)20)16(21)22-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyDZQGKHWUYGAEFI-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
CID 101205282
benzyl 5-bromo-2,3-dihydro-1H-indole-2-carboxylate
CID 175268961
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl 4-bromobenzoate
CID 603177
benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate
CID 177491748
benzyl N-[[2-(2,4-dibromophenoxy)acetyl]amino]carbamate
CID 4935845
benzyl 4-bromo-2-methylbenzoate
CID 22568915
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 4-(4-chlorobutyl)-2-oxopiperidine-4-carboxylate
CID 171843934
benzyl 4-bromo-2-piperidin-1-ylbenzoate
CID 155908751

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate (CID 134844255) is benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate is O=C(OCc1ccccc1)C1(Cl)Cc2cc(Br)ccc2C1=O.
What is the InChIKey of benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate?
The InChIKey is DZQGKHWUYGAEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClO3/c18-13-6-7-14-12(8-13)9-17(19,15(14)20)16(21)22-10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate?
benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate has a molecular weight of 379.64 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 134844255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).