(1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde

C5H7BrO — CID 101345044

IUPAC(1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde
SMILESC[C@@H]1[C@@H](Br)[C@@H]1C=O
InChIInChI=1S/C5H7BrO/c1-3-4(2-7)5(3)6/h2-5H,1H3/t3-,4+,5+/m0/s1
InChIKeyPVTMFVWXUJEOAU-VPENINKCSA-N
MW163.01 g/mol
LogP1.21
Rot. Bonds1

About (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde

(1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde (PubChem CID 101345044) has the molecular formula C5H7BrO and a molecular weight of 163.01 g/mol. Its IUPAC name is (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde
PubChem CID101345044
Molecular FormulaC5H7BrO
Molecular Weight163.01 g/mol
Exact Mass161.97
IUPAC Name(1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde
SMILESC[C@@H]1[C@@H](Br)[C@@H]1C=O
InChIInChI=1S/C5H7BrO/c1-3-4(2-7)5(3)6/h2-5H,1H3/t3-,4+,5+/m0/s1
InChIKeyPVTMFVWXUJEOAU-VPENINKCSA-N
XLogP1.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.01
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde 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

cis-(2R,3S)-1-bromo-2,3-dimethylcyclopropane
CID 97302884
(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 131122970
(1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde
CID 162077883
7-fluoro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 45083839
trans-(2R,6R)-2,6-dimethyl-4-oxocyclohexane-1-carbaldehyde
CID 14243904
2-methyl-4-nitrosooxolane-3-carbaldehyde
CID 10240914
3,5-dimethyl-1,2-oxazolidine-4-carbaldehyde
CID 44558822
3-oxabicyclo[3.1.0]hexane-6-carbaldehyde
CID 58223476
2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde
CID 73120788
8-methylbicyclo[4.1.1]octa-2,4-diene-3,7-dicarbaldehyde
CID 89343336
bicyclo[2.2.1]heptane-7-carbaldehyde
CID 84647822
cyclopentane-1,2,3,4,5-pentacarbaldehyde;phosphoric acid
CID 19920931

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde?
The IUPAC name of (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde (CID 101345044) is (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde.
What is the SMILES notation for (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde?
The canonical SMILES for (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde is C[C@@H]1[C@@H](Br)[C@@H]1C=O.
What is the InChIKey of (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde?
The InChIKey is PVTMFVWXUJEOAU-VPENINKCSA-N. The full InChI is InChI=1S/C5H7BrO/c1-3-4(2-7)5(3)6/h2-5H,1H3/t3-,4+,5+/m0/s1.
What are the key properties of (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde?
(1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde has a molecular weight of 163.01 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 101345044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).