(1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde

C17H13BrO2 — CID 101448676

IUPAC(1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde
SMILESO=C[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H13BrO2/c18-13-8-6-12(7-9-13)17(20)16-14(10-19)15(16)11-4-2-1-3-5-11/h1-10,14-16H/t14-,15-,16-/m1/s1
InChIKeyXZTSIHQVUJLLAV-BZUAXINKSA-N
MW329.19 g/mol
LogP3.86
Rot. Bonds4

About (1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde

(1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde (PubChem CID 101448676) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is (1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde
PubChem CID101448676
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name(1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde
SMILESO=C[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H13BrO2/c18-13-8-6-12(7-9-13)17(20)16-14(10-19)15(16)11-4-2-1-3-5-11/h1-10,14-16H/t14-,15-,16-/m1/s1
InChIKeyXZTSIHQVUJLLAV-BZUAXINKSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 102104980
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
4-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]benzoic acid
CID 11156987
(1R,2S,3R)-2-benzoyl-3-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 134948826
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone
CID 71733619
2-(2-benzoyl-3-phenylcyclopropyl)acetyl chloride
CID 72801553
(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde
CID 134999793
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde?
The IUPAC name of (1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde (CID 101448676) is (1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde?
The canonical SMILES for (1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde is O=C[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde?
The InChIKey is XZTSIHQVUJLLAV-BZUAXINKSA-N. The full InChI is InChI=1S/C17H13BrO2/c18-13-8-6-12(7-9-13)17(20)16-14(10-19)15(16)11-4-2-1-3-5-11/h1-10,14-16H/t14-,15-,16-/m1/s1.
What are the key properties of (1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde?
(1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde has a molecular weight of 329.19 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-(4-bromobenzoyl)-3-phenylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 101448676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).