(2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal

C12H15BrO — CID 129389941

IUPAC(2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal
SMILESCc1cccc([C@H](C)[C@H](Br)C=O)c1C
InChIInChI=1S/C12H15BrO/c1-8-5-4-6-11(9(8)2)10(3)12(13)7-14/h4-7,10,12H,1-3H3/t10-,12+/m0/s1
InChIKeyCKNOCKWLNHPVRL-CMPLNLGQSA-N
MW255.16 g/mol
LogP3.37
Rot. Bonds3

About (2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal

(2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal (PubChem CID 129389941) has the molecular formula C12H15BrO and a molecular weight of 255.16 g/mol. Its IUPAC name is (2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal.

Molecular Properties

Compound Name(2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal
PubChem CID129389941
Molecular FormulaC12H15BrO
Molecular Weight255.16 g/mol
Exact Mass254.03
IUPAC Name(2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal
SMILESCc1cccc([C@H](C)[C@H](Br)C=O)c1C
InChIInChI=1S/C12H15BrO/c1-8-5-4-6-11(9(8)2)10(3)12(13)7-14/h4-7,10,12H,1-3H3/t10-,12+/m0/s1
InChIKeyCKNOCKWLNHPVRL-CMPLNLGQSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.37
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'}

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Related Compounds

3-Phenylbutanal
CID 85979
Florhydral
CID 86209
3-(4-Isobutyl-2-methylphenyl)propanal
CID 17877030
Benzeneacetaldehyde, 3,4-dimethyl-
CID 111648
2-Methyl-3-(o-tolyl)propanal
CID 93844
2-(4-Bromophenyl)propanal
CID 569059
3-(3-Methylphenyl)propionaldehyde
CID 10464477
2-(3-Methylphenyl)propanal
CID 58602882
Benzenepropanal, beta-methyl-3-(1-methylethenyl)-
CID 86208
Benzeneacetaldehyde, 2,4-dimethyl-
CID 106522
2-(2-Bromoethyl)benzaldehyde
CID 10656207
2-(2-Bromophenyl)propanal
CID 10774934

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal?
The IUPAC name of (2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal (CID 129389941) is (2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal.
What is the SMILES notation for (2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal?
The canonical SMILES for (2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal is Cc1cccc([C@H](C)[C@H](Br)C=O)c1C.
What is the InChIKey of (2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal?
The InChIKey is CKNOCKWLNHPVRL-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H15BrO/c1-8-5-4-6-11(9(8)2)10(3)12(13)7-14/h4-7,10,12H,1-3H3/t10-,12+/m0/s1.
What are the key properties of (2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal?
(2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal has a molecular weight of 255.16 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-bromo-3-(2,3-dimethylphenyl)butanal is sourced from PubChem (CID 129389941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).