2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde

C6H5Cl2NO — CID 163711019

IUPAC2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde
SMILESO=CC1=C(Cl)C=CNC1Cl
InChIInChI=1S/C6H5Cl2NO/c7-5-1-2-9-6(8)4(5)3-10/h1-3,6,9H
InChIKeyKJFJMUGWUOENAG-UHFFFAOYSA-N
MW178.02 g/mol
LogP1.36
Rot. Bonds1

About 2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde

2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde (PubChem CID 163711019) has the molecular formula C6H5Cl2NO and a molecular weight of 178.02 g/mol. Its IUPAC name is 2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde.

Molecular Properties

Compound Name2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde
PubChem CID163711019
Molecular FormulaC6H5Cl2NO
Molecular Weight178.02 g/mol
Exact Mass176.97
IUPAC Name2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde
SMILESO=CC1=C(Cl)C=CNC1Cl
InChIInChI=1S/C6H5Cl2NO/c7-5-1-2-9-6(8)4(5)3-10/h1-3,6,9H
InChIKeyKJFJMUGWUOENAG-UHFFFAOYSA-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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Related Compounds

(2S)-2,3-dichloro-1,2-dihydropyridine-5-carbaldehyde
CID 125427525
7-chloro-6-fluoro-1,2-dihydroisoquinoline-1-carbaldehyde
CID 174673204
2-chloro-1,2-dihydropyrimidine-5-carbaldehyde
CID 173219527
ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde
CID 164602671
2-chloro-3,5-dimethyl-1,2-dihydro-1,3-diazepine
CID 146400802
5-chloro-4,5-dihydro-1H-indole-3-carbaldehyde
CID 123821548
(1R,4S)-bicyclo[2.2.2]octa-2,5-diene-2,3-dicarbaldehyde
CID 10702135
5,6-dihydro-1,6-naphthyridine-5-carbaldehyde;hydron
CID 174663782
2-chlorocyclohexa-1,3-diene-1-carbaldehyde
CID 154487641
6-amino-7-methyl-1,2-dihydroisoquinoline-1-carbaldehyde
CID 174443777
3,5-dichloro-1H-pyrrole-2-carbaldehyde
CID 84651754
3-chloro-1H-pyridine-2,4-dione
CID 71650938

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde?
The IUPAC name of 2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde (CID 163711019) is 2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde.
What is the SMILES notation for 2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde?
The canonical SMILES for 2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde is O=CC1=C(Cl)C=CNC1Cl.
What is the InChIKey of 2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde?
The InChIKey is KJFJMUGWUOENAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO/c7-5-1-2-9-6(8)4(5)3-10/h1-3,6,9H.
What are the key properties of 2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde?
2,4-dichloro-1,2-dihydropyridine-3-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 2,4-dichloro-1,2-dihydropyridine-3-carbaldehyde is sourced from PubChem (CID 163711019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).