1,4-dihydropyridine-3-carbaldehyde

C6H7NO — CID 18785127

IUPAC1,4-dihydropyridine-3-carbaldehyde
SMILESO=CC1=CNC=CC1
InChIInChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1,3-5,7H,2H2
InChIKeyNBPCLUWBHFSQIW-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.58
Rot. Bonds1

About 1,4-dihydropyridine-3-carbaldehyde

1,4-dihydropyridine-3-carbaldehyde (PubChem CID 18785127) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 1,4-dihydropyridine-3-carbaldehyde.

Molecular Properties

Compound Name1,4-dihydropyridine-3-carbaldehyde
PubChem CID18785127
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name1,4-dihydropyridine-3-carbaldehyde
SMILESO=CC1=CNC=CC1
InChIInChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1,3-5,7H,2H2
InChIKeyNBPCLUWBHFSQIW-UHFFFAOYSA-N
XLogP0.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxynicotinaldehyde
CID 5325461
1,4-Dihydropyridine-3,5-dicarbaldehyde
CID 22924861
2-Fluoro-4-hydroxynicotinaldehyde
CID 130781613
6-Fluoro-4-hydroxynicotinaldehyde
CID 131188806
1-Methyl-1,4-dihydropyridine-3-carbaldehyde
CID 14417296
2-Chloro-4-hydroxynicotinaldehyde
CID 46737863
6-Chloro-4-hydroxynicotinaldehyde
CID 72212508
4-sulfanylidene-1H-pyridine-3-carbaldehyde
CID 145295040
(Z)-4-(methylamino)-2-methylidenebut-3-enal
CID 156819240
4-Prop-2-enyl-1,4-dihydropyridine-3-carbaldehyde
CID 173399828
(4R)-4-methyl-1,4-dihydropyridine-3-carbaldehyde
CID 15783018
(2E)-2-(methylaminomethylidene)butanal
CID 21718892

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydropyridine-3-carbaldehyde?
The IUPAC name of 1,4-dihydropyridine-3-carbaldehyde (CID 18785127) is 1,4-dihydropyridine-3-carbaldehyde.
What is the SMILES notation for 1,4-dihydropyridine-3-carbaldehyde?
The canonical SMILES for 1,4-dihydropyridine-3-carbaldehyde is O=CC1=CNC=CC1.
What is the InChIKey of 1,4-dihydropyridine-3-carbaldehyde?
The InChIKey is NBPCLUWBHFSQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1,3-5,7H,2H2.
What are the key properties of 1,4-dihydropyridine-3-carbaldehyde?
1,4-dihydropyridine-3-carbaldehyde has a molecular weight of 109.13 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydropyridine-3-carbaldehyde is sourced from PubChem (CID 18785127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).