(2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde

C8H8BrNO2 — CID 146197520

IUPAC(2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde
SMILESCOc1cccnc1[C@H](Br)C=O
InChIInChI=1S/C8H8BrNO2/c1-12-7-3-2-4-10-8(7)6(9)5-11/h2-6H,1H3/t6-/m1/s1
InChIKeySMCQLLRIKGSVBM-ZCFIWIBFSA-N
MW230.06 g/mol
LogP1.73
Rot. Bonds3

About (2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde

(2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde (PubChem CID 146197520) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is (2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde
PubChem CID146197520
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name(2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde
SMILESCOc1cccnc1[C@H](Br)C=O
InChIInChI=1S/C8H8BrNO2/c1-12-7-3-2-4-10-8(7)6(9)5-11/h2-6H,1H3/t6-/m1/s1
InChIKeySMCQLLRIKGSVBM-ZCFIWIBFSA-N
XLogP1.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dichloromethyl)-3-methoxypyridine
CID 141354456
(4-bromophenyl)-(3-methoxy-2-pyridinyl)methanamine
CID 114053803
(1S)-1-(3-methoxy-2-pyridinyl)-2-methylpropan-1-amine
CID 130691803
2-amino-2-(3-methoxy-2-pyridinyl)acetic acid
CID 55295273
2-bromo-2-(3-methoxy-4-pyridin-2-ylphenyl)acetaldehyde
CID 87801528
2-(diethoxymethyl)-3-methoxypyridine
CID 121221666
(2R)-2-amino-2-(3-methoxy-2-pyridinyl)ethanol
CID 96850177
2,2-difluoro-1-(3-methoxy-2-pyridinyl)propan-1-amine
CID 130650453
1-(3-methoxy-2-pyridinyl)-2-phenylethane-1,2-diol
CID 114053795
(3-bromo-4-methylphenyl)-(3-methoxy-2-pyridinyl)methanamine
CID 114054024
2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid
CID 86811528
2-(4-bromophenyl)-1-(3-methoxy-2-pyridinyl)ethanol
CID 114053743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde?
The IUPAC name of (2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde (CID 146197520) is (2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde.
What is the SMILES notation for (2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde?
The canonical SMILES for (2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde is COc1cccnc1[C@H](Br)C=O.
What is the InChIKey of (2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde?
The InChIKey is SMCQLLRIKGSVBM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-12-7-3-2-4-10-8(7)6(9)5-11/h2-6H,1H3/t6-/m1/s1.
What are the key properties of (2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde?
(2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde has a molecular weight of 230.06 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde is sourced from PubChem (CID 146197520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).