4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione

C17H10Br2O2 — CID 101079192

IUPAC4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione
SMILESO=C1C(=C(c2ccccc2)c2ccccc2)C(=O)C1(Br)Br
InChIInChI=1S/C17H10Br2O2/c18-17(19)15(20)14(16(17)21)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKeyQIVCGDNKPDZBKP-UHFFFAOYSA-N
MW406.07 g/mol
LogP4.13
Rot. Bonds2

About 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione

4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione (PubChem CID 101079192) has the molecular formula C17H10Br2O2 and a molecular weight of 406.07 g/mol. Its IUPAC name is 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione.

Molecular Properties

Compound Name4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione
PubChem CID101079192
Molecular FormulaC17H10Br2O2
Molecular Weight406.07 g/mol
Exact Mass403.90
IUPAC Name4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione
SMILESO=C1C(=C(c2ccccc2)c2ccccc2)C(=O)C1(Br)Br
InChIInChI=1S/C17H10Br2O2/c18-17(19)15(20)14(16(17)21)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKeyQIVCGDNKPDZBKP-UHFFFAOYSA-N
XLogP4.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione 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

4-benzhydrylidene-2,3-dibromonaphthalen-1-one
CID 12963079
benzoyl bromide
CID 12056
3-benzhydrylidene-1,4-dihydrothiochromeno[4,3-b]pyrrol-2-one
CID 10981435
4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one
CID 13414949
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
magnesium;diphenylmethanone;hydride
CID 175114327
5-[(4-bromophenyl)-phenylmethylidene]-1,3-bis(phenylsulfanyl)-1,3-diazinane-2,4,6-trione
CID 20525276
5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione
CID 56984033
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione?
The IUPAC name of 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione (CID 101079192) is 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione.
What is the SMILES notation for 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione?
The canonical SMILES for 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione is O=C1C(=C(c2ccccc2)c2ccccc2)C(=O)C1(Br)Br.
What is the InChIKey of 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione?
The InChIKey is QIVCGDNKPDZBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2O2/c18-17(19)15(20)14(16(17)21)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H.
What are the key properties of 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione?
4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione has a molecular weight of 406.07 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione is sourced from PubChem (CID 101079192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).