(2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde

C6H5Cl2NO — CID 125427525

IUPAC(2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde
SMILESO=CC1=CN[C@@H](Cl)C(Cl)=C1
InChIInChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-9-6(5)8/h1-3,6,9H/t6-/m1/s1
InChIKeyNSFPTRVGDZPHPA-ZCFIWIBFSA-N
MW178.02 g/mol
LogP1.36
Rot. Bonds1

About (2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde

(2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde (PubChem CID 125427525) has the molecular formula C6H5Cl2NO and a molecular weight of 178.02 g/mol. Its IUPAC name is (2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde.

Molecular Properties

Compound Name(2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde
PubChem CID125427525
Molecular FormulaC6H5Cl2NO
Molecular Weight178.02 g/mol
Exact Mass176.97
IUPAC Name(2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde
SMILESO=CC1=CN[C@@H](Cl)C(Cl)=C1
InChIInChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-9-6(5)8/h1-3,6,9H/t6-/m1/s1
InChIKeyNSFPTRVGDZPHPA-ZCFIWIBFSA-N
XLogP1.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.02
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde?
The IUPAC name of (2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde (CID 125427525) is (2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde.
What is the SMILES notation for (2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde?
The canonical SMILES for (2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde is O=CC1=CN[C@@H](Cl)C(Cl)=C1.
What is the InChIKey of (2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde?
The InChIKey is NSFPTRVGDZPHPA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-9-6(5)8/h1-3,6,9H/t6-/m1/s1.
What are the key properties of (2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde?
(2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde has a molecular weight of 178.02 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde is sourced from PubChem (CID 125427525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).