(5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone

C16H10Br3ClO — CID 59235322

IUPAC(5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone
SMILES[2H]C1(c2ccc(C(=O)c3cc(Br)ccc3Cl)cc2)CC1(Br)Br
InChIInChI=1S/C16H10Br3ClO/c17-11-5-6-14(20)12(7-11)15(21)10-3-1-9(2-4-10)13-8-16(13,18)19/h1-7,13H,8H2/i13D
InChIKeyYNAYQAWGNMHXPM-YSOHJTORSA-N
MW494.43 g/mol
LogP6.31
Rot. Bonds3

About (5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone

(5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone (PubChem CID 59235322) has the molecular formula C16H10Br3ClO and a molecular weight of 494.43 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone
PubChem CID59235322
Molecular FormulaC16H10Br3ClO
Molecular Weight494.43 g/mol
Exact Mass490.80
IUPAC Name(5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone
SMILES[2H]C1(c2ccc(C(=O)c3cc(Br)ccc3Cl)cc2)CC1(Br)Br
InChIInChI=1S/C16H10Br3ClO/c17-11-5-6-14(20)12(7-11)15(21)10-3-1-9(2-4-10)13-8-16(13,18)19/h1-7,13H,8H2/i13D
InChIKeyYNAYQAWGNMHXPM-YSOHJTORSA-N
XLogP6.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-chlorophenyl)-naphthalen-2-ylmethanone
CID 114970356
(5-bromo-2-chlorophenyl)-[4-(3-oxabicyclo[3.1.0]hexan-6-yloxy)phenyl]methanone
CID 90127750
(2-amino-5-bromophenyl)-(4-cyclobutylphenyl)methanone
CID 116505708
(4-bromo-2-chlorophenyl)-(4-tert-butylphenyl)methanone
CID 43805057
potassium 5-bromo-2-chlorobenzoate
CID 23680159
sodium 5-bromo-2-chlorobenzoate
CID 138319500
4-chloro-3-(4-chlorobenzoyl)benzoyl bromide
CID 87246560
(2-amino-4-bromophenyl)-(4-chlorophenyl)methanone
CID 15918246
(5-bromo-2-chlorophenyl)-(2,3,5,6-tetramethylphenyl)methanone
CID 43378825
(5-bromo-2-chlorophenyl)-(2,5-dichlorothiophen-3-yl)methanone
CID 43378893
4-chloro-3-[(2,5-dibromobenzoyl)amino]benzoic acid
CID 114367860
(5-bromo-2-chlorophenyl)-(4,5-dimethoxy-2-methylphenyl)methanone
CID 43626582

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone (CID 59235322) is (5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone is [2H]C1(c2ccc(C(=O)c3cc(Br)ccc3Cl)cc2)CC1(Br)Br.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone?
The InChIKey is YNAYQAWGNMHXPM-YSOHJTORSA-N. The full InChI is InChI=1S/C16H10Br3ClO/c17-11-5-6-14(20)12(7-11)15(21)10-3-1-9(2-4-10)13-8-16(13,18)19/h1-7,13H,8H2/i13D.
What are the key properties of (5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone?
(5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone has a molecular weight of 494.43 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[4-(2,2-dibromo-1-deuteriocyclopropyl)phenyl]methanone is sourced from PubChem (CID 59235322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).